PubChemLite - Macrocarpal n (C28H38O7)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C1=C(C(=C(C(=C1O)C=O)O)C=O)O)C2(CCC(=O)C2C3C(C3(C)C)CCC(=O)C)C

InChI

InChI=1S/C28H38O7/c1-14(2)11-19(21-25(34)16(12-29)24(33)17(13-30)26(21)35)28(6)10-9-20(32)23(28)22-18(27(22,4)5)8-7-15(3)31/h12-14,18-19,22-23,33-35H,7-11H2,1-6H3

InChIKey

KGPNGYABEKLGJP-UHFFFAOYSA-N

Compound name

5-[1-[2-[2,2-dimethyl-3-(3-oxobutyl)cyclopropyl]-1-methyl-3-oxocyclopentyl]-3-methylbutyl]-2,4,6-trihydroxybenzene-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]+	487.26903	200.5
[M+Na]+	509.25097	207.9
[M-H]-	485.25447	207.0
[M+NH4]+	504.29557	208.1
[M+K]+	525.22491	203.5
[M+H-H2O]+	469.25901	198.7
[M+HCOO]-	531.25995	211.8
[M+CH3COO]-	545.27560	241.5
[M+Na-2H]-	507.23642	193.1
[M]+	486.26120	208.9
[M]-	486.26230	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.26903

200.5

[M+Na]+

509.25097

207.9

[M-H]-

485.25447

207.0

[M+NH4]+

504.29557

208.1

[M+K]+

525.22491

203.5

[M+H-H2O]+

469.25901

198.7

[M+HCOO]-

531.25995

211.8

[M+CH3COO]-

545.27560

241.5

[M+Na-2H]-

507.23642

193.1

[M]+

486.26120

208.9

[M]-

486.26230

208.9

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

Macrocarpal n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe