PubChemLite - Thymocartin (C21H40N8O7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N

InChI

InChI=1S/C21H40N8O7/c1-11(2)16(20(35)36)29-19(34)14(10-15(30)31)28-18(33)13(7-3-4-8-22)27-17(32)12(23)6-5-9-26-21(24)25/h11-14,16H,3-10,22-23H2,1-2H3,(H,27,32)(H,28,33)(H,29,34)(H,30,31)(H,35,36)(H4,24,25,26)/t12-,13-,14-,16-/m0/s1

InChIKey

COIXXKVZEXZCLU-YXWQFLTLSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic 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]+	517.30928	224.9
[M+Na]+	539.29122	222.8
[M-H]-	515.29472	225.1
[M+NH4]+	534.33582	201.4
[M+K]+	555.26516	223.3
[M+H-H2O]+	499.29926	206.7
[M+HCOO]-	561.30020	171.2
[M+CH3COO]-	575.31585	268.0
[M+Na-2H]-	537.27667	262.3
[M]+	516.30145	257.9
[M]-	516.30255	257.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

517.30928

224.9

[M+Na]+

539.29122

222.8

[M-H]-

515.29472

225.1

[M+NH4]+

534.33582

201.4

[M+K]+

555.26516

223.3

[M+H-H2O]+

499.29926

206.7

[M+HCOO]-

561.30020

171.2

[M+CH3COO]-

575.31585

268.0

[M+Na-2H]-

537.27667

262.3

[M]+

516.30145

257.9

[M]-

516.30255

257.9

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

Thymocartin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe