PubChemLite - Chembl3526963 (C25H27N3O11S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=CC(=C2)O)N=C1COC3=CC=C(C=C3)CC(C(=O)O)SC(=O)N[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O

InChI

InChI=1S/C25H27N3O11S/c1-28-15-9-12(29)4-7-14(15)26-17(28)10-38-13-5-2-11(3-6-13)8-16(23(33)34)40-25(37)27-22-20(32)18(30)19(31)21(39-22)24(35)36/h2-7,9,16,18-22,29-32H,8,10H2,1H3,(H,27,37)(H,33,34)(H,35,36)/t16?,18-,19-,20+,21-,22+/m0/s1

InChIKey

UGKRAHNGTWJBTF-BXLZEGBGSA-N

Compound name

(2S,3S,4S,5R,6R)-6-[[1-carboxy-2-[4-[(6-hydroxy-1-methylbenzimidazol-2-yl)methoxy]phenyl]ethyl]sulfanylcarbonylamino]-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]+	578.14394	224.1
[M+Na]+	600.12588	225.0
[M-H]-	576.12938	225.3
[M+NH4]+	595.17048	221.6
[M+K]+	616.09982	224.8
[M+H-H2O]+	560.13392	216.5
[M+HCOO]-	622.13486	225.6
[M+CH3COO]-	636.15051	248.2
[M+Na-2H]-	598.11133	242.4
[M]+	577.13611	249.2
[M]-	577.13721	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

578.14394

224.1

[M+Na]+

600.12588

225.0

[M-H]-

576.12938

225.3

[M+NH4]+

595.17048

221.6

[M+K]+

616.09982

224.8

[M+H-H2O]+

560.13392

216.5

[M+HCOO]-

622.13486

225.6

[M+CH3COO]-

636.15051

248.2

[M+Na-2H]-

598.11133

242.4

[M]+

577.13611

249.2

[M]-

577.13721

249.2

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

Chembl3526963

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe