CID 102004055

Schembl29679624

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

1
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

patents stripe