PubChemLite - E3040 glucuronate (C22H25N3O7S)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C)SC(=N2)NC)CC4=CN=CC=C4

InChI

InChI=1S/C22H25N3O7S/c1-9-12(7-11-5-4-6-24-8-11)13-19(33-22(23-3)25-13)10(2)17(9)31-21-16(28)14(26)15(27)18(32-21)20(29)30/h4-6,8,14-16,18,21,26-28H,7H2,1-3H3,(H,23,25)(H,29,30)/t14-,15-,16+,18-,21+/m0/s1

InChIKey

RJBKVKVYNJTHJS-DQSYDGHTSA-N

Compound name

(2S,3S,4S,5R,6S)-6-[[5,7-dimethyl-2-(methylamino)-4-(pyridin-3-ylmethyl)-1,3-benzothiazol-6-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic 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]+	476.14861	209.5
[M+Na]+	498.13055	216.3
[M-H]-	474.13405	214.2
[M+NH4]+	493.17515	214.0
[M+K]+	514.10449	212.6
[M+H-H2O]+	458.13859	201.7
[M+HCOO]-	520.13953	216.9
[M+CH3COO]-	534.15518	233.4
[M+Na-2H]-	496.11600	206.1
[M]+	475.14078	214.2
[M]-	475.14188	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.14861

209.5

[M+Na]+

498.13055

216.3

[M-H]-

474.13405

214.2

[M+NH4]+

493.17515

214.0

[M+K]+

514.10449

212.6

[M+H-H2O]+

458.13859

201.7

[M+HCOO]-

520.13953

216.9

[M+CH3COO]-

534.15518

233.4

[M+Na-2H]-

496.11600

206.1

[M]+

475.14078

214.2

[M]-

475.14188

214.2

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

E3040 glucuronate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe