PubChemLite - Micromeric acid (C30H46O3)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	455.35198	211.9
[M+Na]+	477.33392	216.6
[M-H]-	453.33742	212.7
[M+NH4]+	472.37852	232.6
[M+K]+	493.30786	209.8
[M+H-H2O]+	437.34196	202.7
[M+HCOO]-	499.34290	209.3
[M+CH3COO]-	513.35855	216.4
[M+Na-2H]-	475.31937	210.0
[M]+	454.34415	202.9
[M]-	454.34525	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

211.9

[M+Na]+

477.33392

216.6

[M-H]-

453.33742

212.7

[M+NH4]+

472.37852

232.6

[M+K]+

493.30786

209.8

[M+H-H2O]+

437.34196

202.7

[M+HCOO]-

499.34290

209.3

[M+CH3COO]-

513.35855

216.4

[M+Na-2H]-

475.31937

210.0

[M]+

454.34415

202.9

[M]-

454.34525

202.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Micromeric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe