102377-80-0 (C32H60O14)

Structural Information

Molecular Formula

SMILES

CC(CCC(CCC(C)(O)OC(=O)C1CCCCC1C(=O)OC(C)(CCC(CCC(C)(O)O)CC(C)(O)O)O)CC(C)(O)O)(O)O

InChI

InChI=1S/C32H60O14/c1-27(35,36)15-11-21(19-29(3,39)40)13-17-31(5,43)45-25(33)23-9-7-8-10-24(23)26(34)46-32(6,44)18-14-22(20-30(4,41)42)12-16-28(2,37)38/h21-24,35-44H,7-20H2,1-6H3

InChIKey

INSKLVCXFNSDOZ-UHFFFAOYSA-N

Compound name

bis[5-(2,2-dihydroxypropyl)-2,8,8-trihydroxynonan-2-yl] cyclohexane-1,2-dicarboxylate

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]+	669.405576	214.0
[M+Na]+	691.387518	205.8
[M-H]-	667.391024	219.7
[M+NH4]+	686.432123	212.3
[M+K]+	707.361458	212.5
[M+H-H2O]+	651.395560	197.1
[M+HCOO]-	713.396501	210.7
[M+CH3COO]-	727.412151	254.0
[M+Na-2H]-	689.372966	236.8
[M]+	668.39775142	217.5
[M]-	668.39884858	217.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

669.405576

214.0

[M+Na]+

691.387518

205.8

[M-H]-

667.391024

219.7

[M+NH4]+

686.432123

212.3

[M+K]+

707.361458

212.5

[M+H-H2O]+

651.395560

197.1

[M+HCOO]-

713.396501

210.7

[M+CH3COO]-

727.412151

254.0

[M+Na-2H]-

689.372966

236.8

[M]+

668.39775142

217.5

[M]-

668.39884858

217.5

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

102377-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe