CID 3071396

Brn 5231247

Structural Information

Molecular Formula
C59H87N9O13S
SMILES
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CNC(=O)CCC(C)C6CCC7C6(C(CC8C7CCC9C8(CCC(C9)O)C)O)C)O)C)C(C)O
InChI
InChI=1S/C59H87N9O13S/c1-28(38-15-16-39-36-14-13-32-20-33(70)18-19-58(32,6)40(36)23-46(72)59(38,39)7)12-17-47(73)60-27-57(5,81)24-43-52(77)61-30(3)50(75)67-48(31(4)69)54(79)65-44-26-82-55-37(35-10-8-9-11-41(35)66-55)22-42(51(76)64-43)63-49(74)29(2)62-53(78)45-21-34(71)25-68(45)56(44)80/h8-11,28-34,36,38-40,42-46,48,66,69-72,81H,12-27H2,1-7H3,(H,60,73)(H,61,77)(H,62,78)(H,63,74)(H,64,76)(H,65,79)(H,67,75)
InChIKey
DNDAFXPFMCDPCO-UHFFFAOYSA-N
Compound name
4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-N-[2-hydroxy-3-[18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,25,27,30,33,36-octazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4,6,8-tetraen-28-yl]-2-methylpropyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1161.6144 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1162.6217 331.7
[M+Na]+ 1184.6036 337.7
[M-H]- 1160.6071 320.8
[M+NH4]+ 1179.6482 329.2
[M+K]+ 1200.5776 320.8
[M+H-H2O]+ 1144.6117 303.2
[M+HCOO]- 1206.6126 328.6
[M+CH3COO]- 1220.6283 329.8
[M+Na-2H]- 1182.5891 322.7
[M]+ 1161.6139 339.0
[M]- 1161.6149 339.0
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.