PubChemLite - Schembl2093761 (C16H19N5O10S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H19N5O10S/c17-8(16(26)27)4-5-12(22)19-9(15(25)18-6-13(23)24)7-32-11-3-1-2-10(20(28)29)14(11)21(30)31/h1-3,8-9H,4-7,17H2,(H,18,25)(H,19,22)(H,23,24)(H,26,27)/t8-,9-/m0/s1

InChIKey

VZZVSNSQKIKBLC-IUCAKERBSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-(2,3-dinitrophenyl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic 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]+	474.09255	218.4
[M+Na]+	496.07449	226.1
[M-H]-	472.07799	227.6
[M+NH4]+	491.11909	225.0
[M+K]+	512.04843	219.9
[M+H-H2O]+	456.08253	202.8
[M+HCOO]-	518.08347	214.6
[M+CH3COO]-	532.09912	221.3
[M+Na-2H]-	494.05994	209.2
[M]+	473.08472	202.8
[M]-	473.08582	202.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.09255

218.4

[M+Na]+

496.07449

226.1

[M-H]-

472.07799

227.6

[M+NH4]+

491.11909

225.0

[M+K]+

512.04843

219.9

[M+H-H2O]+

456.08253

202.8

[M+HCOO]-

518.08347

214.6

[M+CH3COO]-

532.09912

221.3

[M+Na-2H]-

494.05994

209.2

[M]+

473.08472

202.8

[M]-

473.08582

202.8

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

Schembl2093761

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe