CID 11092047

Schembl991586

Structural Information

Molecular Formula
C27H44O7
SMILES
C[C@]12C[C@H]([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)(CCCC(C)(C)O)O)O)O
InChI
InChI=1S/C27H44O7/c1-23(2,32)8-6-9-26(5,33)21-7-10-27(34)16-12-17(28)15-11-18(29)19(30)13-24(15,3)22(16)20(31)14-25(21,27)4/h12,15,18-22,29-34H,6-11,13-14H2,1-5H3/t15-,18+,19-,20+,21-,22+,24-,25+,26-,27+/m0/s1
InChIKey
ZETXKEIWBPSFMF-XFJPLMDYSA-N
Compound name
(2S,3R,5R,9R,10R,11R,13R,14S,17S)-17-[(2S)-2,6-dihydroxy-6-methylheptan-2-yl]-2,3,11,14-tetrahydroxy-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

6
Patents

480.30872 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.31600 218.7
[M+Na]+ 503.29794 221.8
[M-H]- 479.30144 214.5
[M+NH4]+ 498.34254 233.4
[M+K]+ 519.27188 217.3
[M+H-H2O]+ 463.30598 217.3
[M+HCOO]- 525.30692 215.1
[M+CH3COO]- 539.32257 230.9
[M+Na-2H]- 501.28339 219.9
[M]+ 480.30817 214.5
[M]- 480.30927 214.5
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