CID 11213440

Schembl26642552

Structural Information

Molecular Formula
C27H44O6
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@H]1CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O
InChI
InChI=1S/C27H44O6/c1-24(2,32)10-9-23(31)27(5,33)22-7-6-16-15-12-19(28)18-13-20(29)21(30)14-26(18,4)17(15)8-11-25(16,22)3/h12,16-18,20-23,29-33H,6-11,13-14H2,1-5H3/t16-,17-,18-,20+,21-,22-,23+,25-,26+,27+/m0/s1
InChIKey
KBDUJCBPMFPAJU-JGXAIIDDSA-N
Compound name
(2S,3R,5R,9R,10R,13S,14R,17S)-2,3-dihydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

464.31378 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.32106 216.0
[M+Na]+ 487.30300 217.4
[M-H]- 463.30650 212.7
[M+NH4]+ 482.34760 229.8
[M+K]+ 503.27694 213.0
[M+H-H2O]+ 447.31104 213.7
[M+HCOO]- 509.31198 212.8
[M+CH3COO]- 523.32763 230.2
[M+Na-2H]- 485.28845 214.7
[M]+ 464.31323 210.1
[M]- 464.31433 210.1
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