CID 496334

Nsc686336

Structural Information

Molecular Formula
C54H82N2O3
SMILES
CC(CCC1=NC2=CC=CC=C2N1)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)CCC(C)C7CCC8C7(CCC9C8CCC1C9(CCC(C1)O)C)C)C)C
InChI
InChI=1S/C54H82N2O3/c1-33(11-21-49-55-47-9-7-8-10-48(47)56-49)41-17-19-44-40-16-14-36-32-38(24-28-52(36,4)46(40)26-30-53(41,44)5)59-50(58)22-12-34(2)42-18-20-43-39-15-13-35-31-37(57)23-27-51(35,3)45(39)25-29-54(42,43)6/h7-10,33-46,57H,11-32H2,1-6H3,(H,55,56)
InChIKey
FVFGIQLUIUFCAN-UHFFFAOYSA-N
Compound name
[17-[4-(1H-benzimidazol-2-yl)butan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

806.63257 Da
Monoisotopic Mass

15.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 807.63985 285.9
[M+Na]+ 829.62179 278.9
[M-H]- 805.62529 287.2
[M+NH4]+ 824.66639 292.2
[M+K]+ 845.59573 268.6
[M+H-H2O]+ 789.62983 269.1
[M+HCOO]- 851.63077 267.3
[M+CH3COO]- 865.64642 279.4
[M+Na-2H]- 827.60724 263.7
[M]+ 806.63202 269.9
[M]- 806.63312 269.9
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.