PubChemLite - Tomentosolic acid (C30H46O3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(CC1)C(=O)O)C)C)(C)C)O)C)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/h8,21-24,31H,9-17H2,1-7H3,(H,32,33)

InChIKey

HKJOHXSLBNLQHF-UHFFFAOYSA-N

Compound name

10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-4,5,6,6a,7,8,8a,10,11,12,13,14b-dodecahydro-3H-picene-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	212.3
[M+Na]+	477.33392	217.7
[M-H]-	453.33742	213.7
[M+NH4]+	472.37852	233.2
[M+K]+	493.30786	211.4
[M+H-H2O]+	437.34196	202.9
[M+HCOO]-	499.34290	211.0
[M+CH3COO]-	513.35855	217.3
[M+Na-2H]-	475.31937	211.3
[M]+	454.34415	205.5
[M]-	454.34525	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

455.35198

212.3

[M+Na]+

477.33392

217.7

[M-H]-

453.33742

213.7

[M+NH4]+

472.37852

233.2

[M+K]+

493.30786

211.4

[M+H-H2O]+

437.34196

202.9

[M+HCOO]-

499.34290

211.0

[M+CH3COO]-

513.35855

217.3

[M+Na-2H]-

475.31937

211.3

[M]+

454.34415

205.5

[M]-

454.34525

205.5

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

Tomentosolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe