CID 163020665

(2s,3r,5r,9r,10r,11r,13r,14s,17s)-2,3,11,14-tetrahydroxy-17-[(2r)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-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(C)CCC(=O)[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
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/h11,14-15,18-21,23,29-31,33-34H,6-10,12-13H2,1-5H3/t15-,18+,19-,20+,21-,23+,24-,25+,26+,27+/m0/s1
InChIKey
RWBQKECPTANRKY-ZGJWNPGXSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-17-[(2R)-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-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 215.4
[M+Na]+ 501.28228 218.3
[M-H]- 477.28578 212.4
[M+NH4]+ 496.32688 230.6
[M+K]+ 517.25622 214.4
[M+H-H2O]+ 461.29032 213.7
[M+HCOO]- 523.29126 213.0
[M+CH3COO]- 537.30691 233.5
[M+Na-2H]- 499.26773 213.0
[M]+ 478.29251 211.3
[M]- 478.29361 211.3
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

No patent data available for this compound.