Ns00117923 (C22H26N5O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C22H25N5O9S2/c23-13-1-5-15(6-2-13)38(35,36)16-7-3-14(4-8-16)27(34)37-12-18(21(31)25-11-20(29)30)26-19(28)10-9-17(24)22(32)33/h1-8,17-18H,9-12,23-24H2,(H3-,25,26,28,29,30,31,32,33)/p+1/t17-,18-/m0/s1

InChIKey

GJQSVUVMIQMBMP-ROUUACIJSA-O

Compound name

[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-[4-(4-aminophenyl)sulfonylphenyl]-oxoazanium

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]+	569.124476	217.0
[M+Na]+	591.106418	211.9
[M-H]-	567.109924	217.7
[M+NH4]+	586.151023	215.5
[M+K]+	607.080358	204.8
[M+H-H2O]+	551.114460	209.1
[M+HCOO]-	613.115401	223.1
[M+CH3COO]-	627.131051	249.6
[M+Na-2H]-	589.091866	219.3
[M]+	568.11665142	215.0
[M]-	568.11774858	215.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.124476

217.0

[M+Na]+

591.106418

211.9

[M-H]-

567.109924

217.7

[M+NH4]+

586.151023

215.5

[M+K]+

607.080358

204.8

[M+H-H2O]+

551.114460

209.1

[M+HCOO]-

613.115401

223.1

[M+CH3COO]-

627.131051

249.6

[M+Na-2H]-

589.091866

219.3

[M]+

568.11665142

215.0

[M]-

568.11774858

215.0

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

Ns00117923

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe