CID 73242194

Micromeric acid

Structural Information

Molecular Formula
C30H46O3
SMILES
C[C@@H]1[C@H]2C3=CCC4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC[C@]2(CCC1=C)C(=O)O)C)C)(C)C)O)C
InChI
InChI=1S/C30H46O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,19,21-24,31H,1,9-17H2,2-7H3,(H,32,33)/t19-,21?,22?,23-,24-,27-,28+,29+,30-/m0/s1
InChIKey
RSYAFUAKPCXDDM-VLFSOLQESA-N
Compound name
(1R,4aS,6aS,6bR,10S,12aR,14bS)-10-hydroxy-1,6a,6b,9,9,12a-hexamethyl-2-methylidene-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
1
Annotation Hits

0
References

1
Patents

454.3447 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.35198 214.2
[M+Na]+ 477.33392 221.6
[M+NH4]+ 472.37852 228.8
[M+K]+ 493.30786 205.5
[M-H]- 453.33742 216.3
[M+Na-2H]- 475.31937 217.0
[M]+ 454.34415 216.5
[M]- 454.34525 216.5
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