PubChemLite - 2-amino-4-[2-(5-amino-2-benzothiazol-2-yl-2-hydroxy-cyclohex-3-enylsulfanyl)-1-(carboxymethyl-carbamoyl)-ethylcarbamoyl]-butyric acid (C23H27N5O7S2)

Structural Information

Molecular Formula

SMILES

C1C(C(C=CC1=N)(C2=NC3=CC=CC=C3S2)O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C23H27N5O7S2/c24-12-7-8-23(35,22-28-14-3-1-2-4-16(14)37-22)17(9-12)36-11-15(20(32)26-10-19(30)31)27-18(29)6-5-13(25)21(33)34/h1-4,7-8,13,15,17,24,35H,5-6,9-11,25H2,(H,26,32)(H,27,29)(H,30,31)(H,33,34)

InChIKey

FOMNBODJFWPOJR-UHFFFAOYSA-N

Compound name

2-amino-5-[[3-[2-(1,3-benzothiazol-2-yl)-2-hydroxy-5-iminocyclohex-3-en-1-yl]sulfanyl-1-(carboxymethylamino)-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]+	550.14248	214.1
[M+Na]+	572.12442	212.1
[M-H]-	548.12792	212.9
[M+NH4]+	567.16902	217.7
[M+K]+	588.09836	208.8
[M+H-H2O]+	532.13246	207.9
[M+HCOO]-	594.13340	217.3
[M+CH3COO]-	608.14905	249.9
[M+Na-2H]-	570.10987	214.4
[M]+	549.13465	213.9
[M]-	549.13575	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.14248

214.1

[M+Na]+

572.12442

212.1

[M-H]-

548.12792

212.9

[M+NH4]+

567.16902

217.7

[M+K]+

588.09836

208.8

[M+H-H2O]+

532.13246

207.9

[M+HCOO]-

594.13340

217.3

[M+CH3COO]-

608.14905

249.9

[M+Na-2H]-

570.10987

214.4

[M]+

549.13465

213.9

[M]-

549.13575

213.9

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

2-amino-4-[2-(5-amino-2-benzothiazol-2-yl-2-hydroxy-cyclohex-3-enylsulfanyl)-1-(carboxymethyl-carbamoyl)-ethylcarbamoyl]-butyric acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe