CID 14442966

Iilsbuxftvzcjs-dprojnmlsa-

Structural Information

Molecular Formula
C27H42O7
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)(C(=O)CCC(C)(C)O)O)O
InChI
InChI=1S/C27H42O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-21,29-30,32-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,24+,25+,26+,27+/m0/s1
InChIKey
IILSBUXFTVZCJS-DPROJNMLSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(2R)-2,6-dihydroxy-6-methyl-3-oxoheptan-2-yl]-2,3,14-trihydroxy-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

20
Patents

478.29306 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.30034 216.5
[M+Na]+ 501.28228 219.2
[M-H]- 477.28578 213.4
[M+NH4]+ 496.32688 231.6
[M+K]+ 517.25622 215.3
[M+H-H2O]+ 461.29032 215.0
[M+HCOO]- 523.29126 213.6
[M+CH3COO]- 537.30691 231.6
[M+Na-2H]- 499.26773 217.5
[M]+ 478.29251 212.3
[M]- 478.29361 212.3
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