CID 135410940

Ch-s-pgggg

Structural Information

Molecular Formula
C80H121N21O29P4S3
SMILES
CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)NCCCOCCOCCOCCOCC(CO)OP(=O)(O)OCC5C(CC(O5)N6C=NC7=C6N=C(NC7=O)N)OP(=O)(OCC8C(CC(O8)N9C=NC1=C9N=C(NC1=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OCC1C(CC(O1)N1C=NC2=C1N=C(NC2=O)N)O)S)C)C
InChI
InChI=1S/C80H121N21O29P4S3/c1-41(2)8-6-9-42(3)47-12-13-48-46-11-10-43-26-44(14-16-79(43,4)49(46)15-17-80(47,48)5)122-78(108)85-18-7-19-114-20-21-115-22-23-116-24-25-117-32-45(31-102)127-131(109,110)118-34-55-51(28-59(124-55)99-38-87-63-67(99)91-75(82)95-71(63)105)128-133(112,136)120-36-57-53(30-61(126-57)101-40-89-65-69(101)93-77(84)97-73(65)107)130-134(113,137)121-35-56-52(29-60(125-56)100-39-88-64-68(100)92-76(83)96-72(64)106)129-132(111,135)119-33-54-50(103)27-58(123-54)98-37-86-62-66(98)90-74(81)94-70(62)104/h37-61,102-103H,6-36H2,1-5H3,(H,85,108)(H,109,110)(H,111,135)(H,112,136)(H,113,137)(H3,81,90,94,104)(H3,82,91,95,105)(H3,83,92,96,106)(H3,84,93,97,107)
InChIKey
QFIJRAYDICFKGW-UHFFFAOYSA-N
Compound name
[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-[3-[2-[2-[2-[2-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-sulfanylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxypropoxy]ethoxy]ethoxy]ethoxy]propyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

2059.675 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2060.6823 300.9
[M+Na]+ 2082.6642 313.3
[M-H]- 2058.6677 299.7
[M+NH4]+ 2077.7088 304.5
[M+K]+ 2098.6382 309.4
[M+H-H2O]+ 2042.6723 295.8
[M+HCOO]- 2104.6732 303.9
[M+CH3COO]- 2118.6889 304.5
[M+Na-2H]- 2080.6497 303.7
[M]+ 2059.6745 314.3
[M]- 2059.6755 314.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.