CID 170325908

Schembl26642978

Structural Information

Molecular Formula
C27H44O3
SMILES
CC(=CC(=O)C[C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C
InChI
InChI=1S/C27H44O3/c1-17(2)14-20(29)16-27(5,30)24-9-8-22-21-7-6-18-15-19(28)10-12-25(18,3)23(21)11-13-26(22,24)4/h14,18-19,21-24,28,30H,6-13,15-16H2,1-5H3/t18-,19-,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKey
JLSGWGFUNKKVBT-YJPGMPNYSA-N
Compound name
(6S)-6-hydroxy-6-[(3S,5S,8R,9S,10S,13S,14S,17S)-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]-2-methylhept-2-en-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

416.32904 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 209.3
[M+Na]+ 439.31826 209.7
[M-H]- 415.32176 208.9
[M+NH4]+ 434.36286 226.6
[M+K]+ 455.29220 203.6
[M+H-H2O]+ 399.32630 204.5
[M+HCOO]- 461.32724 209.6
[M+CH3COO]- 475.34289 226.2
[M+Na-2H]- 437.30371 204.4
[M]+ 416.32849 200.3
[M]- 416.32959 200.3
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

patents stripe