CID 495791

Nsc668543

Structural Information

Molecular Formula
C30H44N2O2
SMILES
CC(CCC1=NC2=CC=CC=C2N1)C3CCC4C3(C(CC5C4CCC6C5(CCC(C6)O)C)O)C
InChI
InChI=1S/C30H44N2O2/c1-18(8-13-28-31-25-6-4-5-7-26(25)32-28)22-11-12-23-21-10-9-19-16-20(33)14-15-29(19,2)24(21)17-27(34)30(22,23)3/h4-7,18-24,27,33-34H,8-17H2,1-3H3,(H,31,32)
InChIKey
CPQPGCCXHDVMFE-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]phenanthrene-3,12-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.34027 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.34755 219.8
[M+Na]+ 487.32949 222.8
[M-H]- 463.33299 221.3
[M+NH4]+ 482.37409 234.5
[M+K]+ 503.30343 213.7
[M+H-H2O]+ 447.33753 210.1
[M+HCOO]- 509.33847 220.6
[M+CH3COO]- 523.35412 223.6
[M+Na-2H]- 485.31494 212.8
[M]+ 464.33972 211.5
[M]- 464.34082 211.5
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.