CID 177784829

129030-36-0

Structural Information

Molecular Formula
C45H67N4O22P3
SMILES
CC12CCC(CC1CCC3C2CC(C4(C3(CCC4C5=CC(=O)OC5)O)C)O)OC(=O)CCC(=O)NCCCCCC(=O)NCC=CC6=CN(C(=O)NC6=O)C7CC(C(O7)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O
InChI
InChI=1S/C45H67N4O22P3/c1-43-15-13-29(20-28(43)9-10-31-32(43)21-35(51)44(2)30(14-16-45(31,44)58)27-19-40(55)66-24-27)68-39(54)12-11-37(53)46-17-5-3-4-8-36(52)47-18-6-7-26-23-49(42(57)48-41(26)56)38-22-33(50)34(69-38)25-67-73(62,63)71-74(64,65)70-72(59,60)61/h6-7,19,23,28-35,38,50-51,58H,3-5,8-18,20-22,24-25H2,1-2H3,(H,46,53)(H,47,52)(H,62,63)(H,64,65)(H,48,56,57)(H2,59,60,61)
InChIKey
KERWMODDBGLFPR-UHFFFAOYSA-N
Compound name
[12,14-dihydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-[[6-[3-[1-[4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]-2,4-dioxopyrimidin-5-yl]prop-2-enylamino]-6-oxohexyl]amino]-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1108.346 Da
Monoisotopic Mass

-2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1109.3533 302.4
[M+Na]+ 1131.3352 304.2
[M-H]- 1107.3387 305.7
[M+NH4]+ 1126.3798 303.2
[M+K]+ 1147.3092 303.8
[M+H-H2O]+ 1091.3433 288.7
[M+HCOO]- 1153.3442 303.5
[M+CH3COO]- 1167.3599 305.7
[M+Na-2H]- 1129.3207 310.8
[M]+ 1108.3455 295.7
[M]- 1108.3465 295.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.