CID 498964

Nsc643722

Structural Information

Molecular Formula
C27H44O3S
SMILES
CC(CCC(=O)O)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)CSC(=O)C)C)C
InChI
InChI=1S/C27H44O3S/c1-17(5-10-25(29)30)22-8-9-23-21-7-6-20-15-19(16-31-18(2)28)11-13-26(20,3)24(21)12-14-27(22,23)4/h17,19-24H,5-16H2,1-4H3,(H,29,30)
InChIKey
ZFBQOLIIMBQOCB-UHFFFAOYSA-N
Compound name
4-[3-(acetylsulfanylmethyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.30112 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.30840 211.8
[M+Na]+ 471.29034 211.4
[M-H]- 447.29384 211.9
[M+NH4]+ 466.33494 228.8
[M+K]+ 487.26428 206.4
[M+H-H2O]+ 431.29838 207.0
[M+HCOO]- 493.29932 209.4
[M+CH3COO]- 507.31497 232.1
[M+Na-2H]- 469.27579 204.9
[M]+ 448.30057 207.6
[M]- 448.30167 207.6
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.