Thymotrinan (C16H31N7O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H31N7O6/c17-6-2-1-5-10(14(27)23-11(15(28)29)8-12(24)25)22-13(26)9(18)4-3-7-21-16(19)20/h9-11H,1-8,17-18H2,(H,22,26)(H,23,27)(H,24,25)(H,28,29)(H4,19,20,21)/t9-,10-,11-/m0/s1

InChIKey

MJINRRBEMOLJAK-DCAQKATOSA-N

Compound name

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]butanedioic 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]+	418.240856	191.2
[M+Na]+	440.222798	208.0
[M-H]-	416.226304	206.4
[M+NH4]+	435.267403	192.2
[M+K]+	456.196738	196.0
[M+H-H2O]+	400.230840	187.9
[M+HCOO]-	462.231781	175.3
[M+CH3COO]-	476.247431	244.9
[M+Na-2H]-	438.208246	185.9
[M]+	417.23303142	171.6
[M]-	417.23412858	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

418.240856

191.2

[M+Na]+

440.222798

208.0

[M-H]-

416.226304

206.4

[M+NH4]+

435.267403

192.2

[M+K]+

456.196738

196.0

[M+H-H2O]+

400.230840

187.9

[M+HCOO]-

462.231781

175.3

[M+CH3COO]-

476.247431

244.9

[M+Na-2H]-

438.208246

185.9

[M]+

417.23303142

171.6

[M]-

417.23412858

171.6

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

Thymotrinan

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe