CID 6918774

Corosolic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
InChI
InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
InChIKey
HFGSQOYIOKBQOW-ZSDYHTTISA-N
Compound name
(1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

176
References

1506
Patents

472.35526 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 216.0
[M+Na]+ 495.34448 220.8
[M-H]- 471.34798 215.8
[M+NH4]+ 490.38908 235.7
[M+K]+ 511.31842 215.0
[M+H-H2O]+ 455.35252 208.0
[M+HCOO]- 517.35346 211.8
[M+CH3COO]- 531.36911 220.1
[M+Na-2H]- 493.32993 214.1
[M]+ 472.35471 208.3
[M]- 472.35581 208.3
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

patents stripe