Dtxsid401117329 (C24H27ClN4O9S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C24H27ClN4O9S/c25-14-8-13(30)9-18(22(14)29-16-4-2-1-3-12(16)7-20(32)33)39-11-17(23(36)27-10-21(34)35)28-19(31)6-5-15(26)24(37)38/h1-4,8-9,15,17,29-30H,5-7,10-11,26H2,(H,27,36)(H,28,31)(H,32,33)(H,34,35)(H,37,38)/t15-,17-/m0/s1

InChIKey

XTFRUXITOHUVCH-RDJZCZTQSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[2-[2-(carboxymethyl)anilino]-3-chloro-5-hydroxyphenyl]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]+	583.125976	224.3
[M+Na]+	605.107918	221.6
[M-H]-	581.111424	223.8
[M+NH4]+	600.152523	223.4
[M+K]+	621.081858	219.8
[M+H-H2O]+	565.115960	216.5
[M+HCOO]-	627.116901	228.9
[M+CH3COO]-	641.132551	257.9
[M+Na-2H]-	603.093366	217.7
[M]+	582.11815142	226.8
[M]-	582.11924858	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

583.125976

224.3

[M+Na]+

605.107918

221.6

[M-H]-

581.111424

223.8

[M+NH4]+

600.152523

223.4

[M+K]+

621.081858

219.8

[M+H-H2O]+

565.115960

216.5

[M+HCOO]-

627.116901

228.9

[M+CH3COO]-

641.132551

257.9

[M+Na-2H]-

603.093366

217.7

[M]+

582.11815142

226.8

[M]-

582.11924858

226.8

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

Dtxsid401117329

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe