CID 16038795

Integristerone a

Structural Information

Molecular Formula
C27H44O8
SMILES
C[C@]12CC[C@H]3C(=CC(=O)[C@H]4[C@@]3([C@@H]([C@@H]([C@@H](C4)O)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O
InChI
InChI=1S/C27H44O8/c1-23(2,33)9-8-20(30)26(5,34)19-7-11-27(35)15-12-17(28)16-13-18(29)21(31)22(32)25(16,4)14(15)6-10-24(19,27)3/h12,14,16,18-22,29-35H,6-11,13H2,1-5H3/t14-,16-,18+,19-,20+,21+,22+,24+,25+,26+,27+/m0/s1
InChIKey
VJRBXZFHKYDEQV-KPHYXMJDSA-N
Compound name
(1S,2R,3R,5R,9R,10R,13R,14S,17S)-1,2,3,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-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

1
References

47
Patents

496.30362 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.31090 220.4
[M+Na]+ 519.29284 222.4
[M-H]- 495.29634 214.8
[M+NH4]+ 514.33744 233.5
[M+K]+ 535.26678 219.2
[M+H-H2O]+ 479.30088 220.0
[M+HCOO]- 541.30182 214.4
[M+CH3COO]- 555.31747 232.6
[M+Na-2H]- 517.27829 221.0
[M]+ 496.30307 215.6
[M]- 496.30417 215.6
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