PubChemLite - Z-arg(tos)-oh (C21H26N4O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2=CC=CC=C2)N

InChI

InChI=1S/C21H26N4O6S/c1-15-9-11-17(12-10-15)32(29,30)25-20(22)23-13-5-8-18(19(26)27)24-21(28)31-14-16-6-3-2-4-7-16/h2-4,6-7,9-12,18H,5,8,13-14H2,1H3,(H,24,28)(H,26,27)(H3,22,23,25)/t18-/m0/s1

InChIKey

BHQRCFPZYISVMF-SFHVURJKSA-N

Compound name

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoic 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]+	463.16460	206.0
[M+Na]+	485.14654	206.0
[M-H]-	461.15004	210.4
[M+NH4]+	480.19114	211.8
[M+K]+	501.12048	203.4
[M+H-H2O]+	445.15458	195.9
[M+HCOO]-	507.15552	222.3
[M+CH3COO]-	521.17117	238.3
[M+Na-2H]-	483.13199	206.6
[M]+	462.15677	207.5
[M]-	462.15787	207.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.16460

206.0

[M+Na]+

485.14654

206.0

[M-H]-

461.15004

210.4

[M+NH4]+

480.19114

211.8

[M+K]+

501.12048

203.4

[M+H-H2O]+

445.15458

195.9

[M+HCOO]-

507.15552

222.3

[M+CH3COO]-

521.17117

238.3

[M+Na-2H]-

483.13199

206.6

[M]+

462.15677

207.5

[M]-

462.15787

207.5

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

Z-arg(tos)-oh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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