CID 101940101

(2s,3r,5r,9r,10r,11r,13r,14s,17s)-17-[(2r,3r)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1h-cyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C27H42O7
SMILES
CC(=CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(C[C@H]([C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O)C
InChI
InChI=1S/C27H42O7/c1-14(2)6-7-22(32)26(5,33)21-8-9-27(34)16-11-17(28)15-10-18(29)19(30)12-24(15,3)23(16)20(31)13-25(21,27)4/h6,11,15,18-23,29-34H,7-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,22+,23+,24-,25+,26+,27+/m0/s1
InChIKey
KEADWWVWWCWINS-UKTRSHMFSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylhept-5-en-2-yl]-2,3,11,14-tetrahydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.29306 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 216.6
[M+Na]+ 501.28228 219.2
[M-H]- 477.28578 212.3
[M+NH4]+ 496.32688 231.2
[M+K]+ 517.25622 214.7
[M+H-H2O]+ 461.29032 215.3
[M+HCOO]- 523.29126 212.7
[M+CH3COO]- 537.30691 231.1
[M+Na-2H]- 499.26773 213.8
[M]+ 478.29251 210.8
[M]- 478.29361 210.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.