PubChemLite - Corosin (C30H46O7)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)O)O)C)C)C2C1(C)O)C)C(=O)O

InChI

InChI=1S/C30H46O7/c1-16-9-12-30(24(35)36)14-13-26(3)17(21(30)29(16,6)37)7-8-19-25(2)15-18(31)22(32)28(5,23(33)34)20(25)10-11-27(19,26)4/h7,16,18-22,31-32,37H,8-15H2,1-6H3,(H,33,34)(H,35,36)

InChIKey

FYGSMJAMPMZYFS-UHFFFAOYSA-N

Compound name

2,3,12-trihydroxy-4,6a,6b,11,12,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,11,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylic 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]+	519.33162	222.8
[M+Na]+	541.31356	227.6
[M-H]-	517.31706	219.9
[M+NH4]+	536.35816	240.7
[M+K]+	557.28750	223.9
[M+H-H2O]+	501.32160	217.2
[M+HCOO]-	563.32254	215.2
[M+CH3COO]-	577.33819	242.2
[M+Na-2H]-	539.29901	222.7
[M]+	518.32379	216.8
[M]-	518.32489	216.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.33162

222.8

[M+Na]+

541.31356

227.6

[M-H]-

517.31706

219.9

[M+NH4]+

536.35816

240.7

[M+K]+

557.28750

223.9

[M+H-H2O]+

501.32160

217.2

[M+HCOO]-

563.32254

215.2

[M+CH3COO]-

577.33819

242.2

[M+Na-2H]-

539.29901

222.7

[M]+

518.32379

216.8

[M]-

518.32489

216.8

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

Corosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe