PubChemLite - Chromozym th (C26H34N8O7S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C26H34N8O7S/c1-17-6-12-20(13-7-17)42(40,41)30-16-23(35)33-15-3-5-22(33)25(37)32-21(4-2-14-29-26(27)28)24(36)31-18-8-10-19(11-9-18)34(38)39/h6-13,21-22,30H,2-5,14-16H2,1H3,(H,31,36)(H,32,37)(H4,27,28,29)/t21-,22-/m0/s1

InChIKey

VYLJFJGMPYBPMN-VXKWHMMOSA-N

Compound name

(2S)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]-1-[2-[(4-methylphenyl)sulfonylamino]acetyl]pyrrolidine-2-carboxamide

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]+	603.23438	221.7
[M+Na]+	625.21632	221.3
[M+NH4]+	620.26092	220.6
[M+K]+	641.19026	229.2
[M-H]-	601.21982	224.4
[M+Na-2H]-	623.20177	249.6
[M]+	602.22655	221.3
[M]-	602.22765	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

603.23438

221.7

[M+Na]+

625.21632

221.3

[M+NH4]+

620.26092

220.6

[M+K]+

641.19026

229.2

[M-H]-

601.21982

224.4

[M+Na-2H]-

623.20177

249.6

[M]+

602.22655

221.3

[M]-

602.22765

221.3

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

Chromozym th

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe