CID 171118645

22-hydroxy-25-hydroperoxycycloart-23e-en-3-one

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)C5(C)C)C)C)C(/C=C/C(C)(C)OO)O
InChI
InChI=1S/C30H48O4/c1-19(21(31)11-13-25(2,3)34-33)20-10-14-28(7)23-9-8-22-26(4,5)24(32)12-15-29(22)18-30(23,29)17-16-27(20,28)6/h11,13,19-23,31,33H,8-10,12,14-18H2,1-7H3/b13-11+/t19-,20+,21?,22-,23-,27+,28-,29+,30-/m0/s1
InChIKey
LGFMDBYEGRWZJF-RNWKAILJSA-N
Compound name
(1S,3R,8R,11S,12S,15R,16R)-15-[(E,2S)-6-hydroperoxy-3-hydroxy-6-methylhept-4-en-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.35526 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 215.5
[M+Na]+ 495.34448 219.3
[M-H]- 471.34798 217.9
[M+NH4]+ 490.38908 231.4
[M+K]+ 511.31842 216.5
[M+H-H2O]+ 455.35252 213.1
[M+HCOO]- 517.35346 213.6
[M+CH3COO]- 531.36911 236.8
[M+Na-2H]- 493.32993 214.6
[M]+ 472.35471 215.7
[M]- 472.35581 215.7
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

No patent data available for this compound.