CID 53319374

Retigeric acid b

Structural Information

Molecular Formula
C30H46O6
SMILES
CC(C)[C@H]1CC[C@@H]2[C@@]1(CC[C@]3([C@]2(CC=C4[C@@H]3CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)C(=O)O)O)O)C(=O)O)C)C)C
InChI
InChI=1S/C30H46O6/c1-16(2)17-7-9-21-26(17,3)13-14-27(4)18-8-10-22-29(6,24(33)34)23(32)20(31)15-30(22,25(35)36)19(18)11-12-28(21,27)5/h11,16-18,20-23,31-32H,7-10,12-15H2,1-6H3,(H,33,34)(H,35,36)/t17-,18+,20-,21-,22+,23+,26-,27-,28+,29+,30+/m1/s1
InChIKey
XVMVGCGRZAZPIF-QOYIRNJZSA-N
Compound name
(3R,3aR,5aR,5bR,7aR,8S,9R,10R,11aR,13aS,13bR)-9,10-dihydroxy-3a,5a,8,13a-tetramethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-8,11a-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

4
Patents

502.32944 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 216.8
[M+Na]+ 525.31866 219.9
[M+NH4]+ 520.36326 228.6
[M+K]+ 541.29260 209.7
[M-H]- 501.32216 215.2
[M+Na-2H]- 523.30411 216.7
[M]+ 502.32889 217.0
[M]- 502.32999 217.0
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