PubChemLite - 3alpha-corosolic acid (C30H48O4)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1C)C)C

InChI

InChI=1S/C30H48O4/c1-17-10-12-26(3)14-15-28(5)19(23(26)18(17)2)8-9-21-27(4)16-20(31)24(32)30(7,25(33)34)22(27)11-13-29(21,28)6/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)

InChIKey

CAQINDLNYJDVHH-UHFFFAOYSA-N

Compound name

2,3-dihydroxy-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picene-4-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]+	473.36254	215.8
[M+Na]+	495.34448	222.6
[M+NH4]+	490.38908	229.8
[M+K]+	511.31842	207.6
[M-H]-	471.34798	217.2
[M+Na-2H]-	493.32993	217.9
[M]+	472.35471	217.8
[M]-	472.35581	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.36254

215.8

[M+Na]+

495.34448

222.6

[M+NH4]+

490.38908

229.8

[M+K]+

511.31842

207.6

[M-H]-

471.34798

217.2

[M+Na-2H]-

493.32993

217.9

[M]+

472.35471

217.8

[M]-

472.35581

217.8

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

3alpha-corosolic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe