CID 5273647

22-.alpha.-methyoxyfaradiol

Structural Information

Molecular Formula
C31H52O3
SMILES
C[C@H]1[C@H]2[C@H]3CCC4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(C[C@@H]([C@]2([C@H](C=C1C)OC)C)O)C)C)(C)C)O)C
InChI
InChI=1S/C31H52O3/c1-18-16-25(34-9)31(8)24(33)17-30(7)20(26(31)19(18)2)10-11-22-28(5)14-13-23(32)27(3,4)21(28)12-15-29(22,30)6/h16,19-26,32-33H,10-15,17H2,1-9H3/t19-,20-,21+,22?,23+,24+,25+,26+,28+,29-,30-,31+/m1/s1
InChIKey
WWQVQVCSORAOCX-NAJWFGNRSA-N
Compound name
(3S,4aR,6aR,6aR,6bR,8S,8aS,9S,12S,12aS,14bR)-9-methoxy-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,6a,7,8,9,12,12a,13,14,14a-tetradecahydro-1H-picene-3,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

472.39163 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.39891 216.2
[M+Na]+ 495.38085 221.8
[M-H]- 471.38435 217.5
[M+NH4]+ 490.42545 237.0
[M+K]+ 511.35479 215.8
[M+H-H2O]+ 455.38889 207.0
[M+HCOO]- 517.38983 213.7
[M+CH3COO]- 531.40548 221.0
[M+Na-2H]- 493.36630 214.0
[M]+ 472.39108 210.3
[M]- 472.39218 210.3
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

No patent data available for this compound.