144372-45-2 (C28H40O6)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC3C2C4C(C4(C)C)CCC3(C)O)C

InChI

InChI=1S/C28H40O6/c1-14(2)11-19(20-24(32)15(12-29)23(31)16(13-30)25(20)33)27(5)9-7-18-22(27)21-17(26(21,3)4)8-10-28(18,6)34/h12-14,17-19,21-22,31-34H,7-11H2,1-6H3

InChIKey

IBLPTYJTKWQCDX-UHFFFAOYSA-N

Compound name

2,4,6-trihydroxy-5-[1-(4-hydroxy-1,1,4,7-tetramethyl-1a,2,3,4a,5,6,7a,7b-octahydrocyclopropa[h]azulen-7-yl)-3-methylbutyl]benzene-1,3-dicarbaldehyde

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]+	473.289776	199.4
[M+Na]+	495.271718	205.8
[M-H]-	471.275224	204.0
[M+NH4]+	490.316323	210.0
[M+K]+	511.245658	204.6
[M+H-H2O]+	455.279760	198.8
[M+HCOO]-	517.280701	205.2
[M+CH3COO]-	531.296351	236.0
[M+Na-2H]-	493.257166	195.6
[M]+	472.28195142	202.3
[M]-	472.28304858	202.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.289776

199.4

[M+Na]+

495.271718

205.8

[M-H]-

471.275224

204.0

[M+NH4]+

490.316323

210.0

[M+K]+

511.245658

204.6

[M+H-H2O]+

455.279760

198.8

[M+HCOO]-

517.280701

205.2

[M+CH3COO]-

531.296351

236.0

[M+Na-2H]-

493.257166

195.6

[M]+

472.28195142

202.3

[M]-

472.28304858

202.3

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

144372-45-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe