CID 73309

Echinocystic acid

Structural Information

Molecular Formula
C30H48O4
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C)O
InChI
InChI=1S/C30H48O4/c1-25(2)14-15-30(24(33)34)19(16-25)18-8-9-21-27(5)12-11-22(31)26(3,4)20(27)10-13-28(21,6)29(18,7)17-23(30)32/h8,19-23,31-32H,9-17H2,1-7H3,(H,33,34)/t19-,20-,21+,22-,23+,27-,28+,29+,30+/m0/s1
InChIKey
YKOPWPOFWMYZJZ-PRIAQAIDSA-N
Compound name
(4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-5,10-dihydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

61
References

505
Patents

472.35526 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.36254 215.3
[M+Na]+ 495.34448 220.7
[M-H]- 471.34798 215.1
[M+NH4]+ 490.38908 236.5
[M+K]+ 511.31842 215.0
[M+H-H2O]+ 455.35252 206.8
[M+HCOO]- 517.35346 211.3
[M+CH3COO]- 531.36911 219.6
[M+Na-2H]- 493.32993 215.0
[M]+ 472.35471 208.1
[M]- 472.35581 208.1
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