CID 102004055

(2s,3r,5s,9r,10r,13r,14s,17s)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2r,3r,5s)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Structural Information

Molecular Formula
C27H44O9
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@]4([C@@]3(C[C@@H]([C@@H](C4)O)O)C)O)[C@@]1(CC[C@@H]2[C@](C)([C@@H](C[C@@H](C(C)(C)O)O)O)O)O
InChI
InChI=1S/C27H44O9/c1-22(2,33)19(30)11-20(31)25(5,34)18-7-9-26(35)15-10-21(32)27(36)13-17(29)16(28)12-24(27,4)14(15)6-8-23(18,26)3/h10,14,16-20,28-31,33-36H,6-9,11-13H2,1-5H3/t14-,16-,17+,18-,19-,20+,23+,24+,25+,26+,27+/m0/s1
InChIKey
VTQDNMCNLAYGSH-PFENJZEKSA-N
Compound name
(2S,3R,5S,9R,10R,13R,14S,17S)-2,3,5,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R,5S)-2,3,5,6-tetrahydroxy-6-methylheptan-2-yl]-1,2,3,4,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.2985 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.30578 222.7
[M+Na]+ 535.28772 224.3
[M-H]- 511.29122 215.6
[M+NH4]+ 530.33232 236.1
[M+K]+ 551.26166 222.3
[M+H-H2O]+ 495.29576 223.6
[M+HCOO]- 557.29670 214.4
[M+CH3COO]- 571.31235 232.7
[M+Na-2H]- 533.27317 224.9
[M]+ 512.29795 217.8
[M]- 512.29905 217.8
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.