PubChemLite - Ns00117484 (C22H31N5O10S)

Structural Information

Molecular Formula

SMILES

CC1(C(=O)NC(=O)N(C1=O)C)C2(CCCC(=O)C2)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C22H31N5O10S/c1-21(18(35)26-20(37)27(2)19(21)36)22(7-3-4-11(28)8-22)38-10-13(16(32)24-9-15(30)31)25-14(29)6-5-12(23)17(33)34/h12-13H,3-10,23H2,1-2H3,(H,24,32)(H,25,29)(H,30,31)(H,33,34)(H,26,35,37)/t12-,13-,21?,22?/m0/s1

InChIKey

KOIDTVHMKHPOSM-CVXASFDDSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[1-(1,5-dimethyl-2,4,6-trioxo-1,3-diazinan-5-yl)-3-oxocyclohexyl]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]+	558.18642	213.0
[M+Na]+	580.16836	210.0
[M-H]-	556.17186	209.2
[M+NH4]+	575.21296	214.2
[M+K]+	596.14230	210.4
[M+H-H2O]+	540.17640	208.3
[M+HCOO]-	602.17734	213.5
[M+CH3COO]-	616.19299	253.6
[M+Na-2H]-	578.15381	229.2
[M]+	557.17859	209.9
[M]-	557.17969	209.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.18642

213.0

[M+Na]+

580.16836

210.0

[M-H]-

556.17186

209.2

[M+NH4]+

575.21296

214.2

[M+K]+

596.14230

210.4

[M+H-H2O]+

540.17640

208.3

[M+HCOO]-

602.17734

213.5

[M+CH3COO]-

616.19299

253.6

[M+Na-2H]-

578.15381

229.2

[M]+

557.17859

209.9

[M]-

557.17969

209.9

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

Ns00117484

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe