CID 496335

Nsc686337

Structural Information

Molecular Formula
C33H48N2O2
SMILES
CC1=CC2=C(C=C1)N=C(N2)CCC(C)C3CCC4C3(CCC5C4CCC6C5(CCC(C6)OC(=O)C)C)C
InChI
InChI=1S/C33H48N2O2/c1-20-6-12-29-30(18-20)35-31(34-29)13-7-21(2)26-10-11-27-25-9-8-23-19-24(37-22(3)36)14-16-32(23,4)28(25)15-17-33(26,27)5/h6,12,18,21,23-28H,7-11,13-17,19H2,1-5H3,(H,34,35)
InChIKey
JRIXXSPBRNQPKM-UHFFFAOYSA-N
Compound name
[10,13-dimethyl-17-[4-(6-methyl-1H-benzimidazol-2-yl)butan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.37158 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.37886 232.2
[M+Na]+ 527.36080 234.4
[M-H]- 503.36430 235.5
[M+NH4]+ 522.40540 246.2
[M+K]+ 543.33474 226.0
[M+H-H2O]+ 487.36884 221.5
[M+HCOO]- 549.36978 233.8
[M+CH3COO]- 563.38543 235.6
[M+Na-2H]- 525.34625 223.0
[M]+ 504.37103 226.4
[M]- 504.37213 226.4
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.