PubChemLite - 1205550-99-7 (C32H40N2O8S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCCOCCOCCOC2=NC=C(C=C2)/C=C/C3=CC=C(C=C3)N(C)C(=O)OC(C)(C)C

InChI

InChI=1S/C32H40N2O8S/c1-25-6-15-29(16-7-25)43(36,37)41-23-21-39-19-18-38-20-22-40-30-17-12-27(24-33-30)9-8-26-10-13-28(14-11-26)34(5)31(35)42-32(2,3)4/h6-17,24H,18-23H2,1-5H3/b9-8+

InChIKey

MDBUGPWBKWJULZ-CMDGGOBGSA-N

Compound name

2-[2-[2-[5-[(E)-2-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethenyl]pyridin-2-yl]oxyethoxy]ethoxy]ethyl 4-methylbenzenesulfonate

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]+	613.25783	249.4
[M+Na]+	635.23977	250.3
[M-H]-	611.24327	257.1
[M+NH4]+	630.28437	249.7
[M+K]+	651.21371	248.0
[M+H-H2O]+	595.24781	236.8
[M+HCOO]-	657.24875	261.9
[M+CH3COO]-	671.26440	260.9
[M+Na-2H]-	633.22522	249.6
[M]+	612.25000	261.9
[M]-	612.25110	261.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.25783

249.4

[M+Na]+

635.23977

250.3

[M-H]-

611.24327

257.1

[M+NH4]+

630.28437

249.7

[M+K]+

651.21371

248.0

[M+H-H2O]+

595.24781

236.8

[M+HCOO]-

657.24875

261.9

[M+CH3COO]-

671.26440

260.9

[M+Na-2H]-

633.22522

249.6

[M]+

612.25000

261.9

[M]-

612.25110

261.9

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

1205550-99-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe