CID 21723377

(2s,3r,5s,10r,13r,14s,17s)-17-[(2r,3r)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C27H42O7
SMILES
CC(C)CC[C@H]([C@@](C)([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)C)O)O)O
InChI
InChI=1S/C27H42O7/c1-15(2)6-7-21(30)25(5,32)20-9-11-26(33)17-12-22(31)27(34)14-19(29)18(28)13-24(27,4)16(17)8-10-23(20,26)3/h8,12,15,18-21,28-30,32-34H,6-7,9-11,13-14H2,1-5H3/t18-,19+,20-,21+,23+,24+,25+,26+,27+/m0/s1
InChIKey
ZKUKSIKBNQQCOB-DPKIEXNISA-N
Compound name
(2S,3R,5S,10R,13R,14S,17S)-17-[(2R,3R)-2,3-dihydroxy-6-methylheptan-2-yl]-2,3,5,14-tetrahydroxy-10,13-dimethyl-1,2,3,4,12,15,16,17-octahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

478.29306 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 216.8
[M+Na]+ 501.28228 220.6
[M-H]- 477.28578 213.1
[M+NH4]+ 496.32688 233.3
[M+K]+ 517.25622 216.6
[M+H-H2O]+ 461.29032 215.4
[M+HCOO]- 523.29126 214.4
[M+CH3COO]- 537.30691 230.0
[M+Na-2H]- 499.26773 216.9
[M]+ 478.29251 213.6
[M]- 478.29361 213.6
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

patents stripe