PubChemLite - L-ornithine, n2-(diphenylacetyl)-n5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]- (C27H30N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3)N

InChI

InChI=1S/C27H30N4O5S/c1-19-14-16-22(17-15-19)37(35,36)31-27(28)29-18-8-13-23(26(33)34)30-25(32)24(20-9-4-2-5-10-20)21-11-6-3-7-12-21/h2-7,9-12,14-17,23-24H,8,13,18H2,1H3,(H,30,32)(H,33,34)(H3,28,29,31)/t23-/m0/s1

InChIKey

PVVGWDXKXVXJFB-QHCPKHFHSA-N

Compound name

(2S)-5-[[amino-[(4-methylphenyl)sulfonylamino]methylidene]amino]-2-[(2,2-diphenylacetyl)amino]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]+	523.20094	221.8
[M+Na]+	545.18288	220.2
[M-H]-	521.18638	228.7
[M+NH4]+	540.22748	224.5
[M+K]+	561.15682	216.6
[M+H-H2O]+	505.19092	210.9
[M+HCOO]-	567.19186	236.3
[M+CH3COO]-	581.20751	251.1
[M+Na-2H]-	543.16833	221.6
[M]+	522.19311	221.1
[M]-	522.19421	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.20094

221.8

[M+Na]+

545.18288

220.2

[M-H]-

521.18638

228.7

[M+NH4]+

540.22748

224.5

[M+K]+

561.15682

216.6

[M+H-H2O]+

505.19092

210.9

[M+HCOO]-

567.19186

236.3

[M+CH3COO]-

581.20751

251.1

[M+Na-2H]-

543.16833

221.6

[M]+

522.19311

221.1

[M]-

522.19421

221.1

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

L-ornithine, n2-(diphenylacetyl)-n5-[imino[[(4-methylphenyl)sulfonyl]amino]methyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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