PubChemLite - Schembl29886042 (C30H48N4O4S)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C2=NC(=CS2)C(=O)OC)N(CC=C(C)C)CC=C(C)C

InChI

InChI=1S/C30H48N4O4S/c1-10-22(8)26(33(16-13-19(2)3)17-14-20(4)5)27(35)32-25(21(6)7)29(36)34-15-11-12-24(34)28-31-23(18-39-28)30(37)38-9/h13-14,18,21-22,24-26H,10-12,15-17H2,1-9H3,(H,32,35)/t22-,24-,25-,26-/m0/s1

InChIKey

QGQGLBPVZHTZGT-GKXKVECMSA-N

Compound name

methyl 2-[(2S)-1-[(2S)-2-[[(2S,3S)-2-[bis(3-methylbut-2-enyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

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]+	561.34688	243.8
[M+Na]+	583.32882	240.1
[M-H]-	559.33232	247.5
[M+NH4]+	578.37342	249.1
[M+K]+	599.30276	239.5
[M+H-H2O]+	543.33686	235.8
[M+HCOO]-	605.33780	249.4
[M+CH3COO]-	619.35345	261.7
[M+Na-2H]-	581.31427	227.1
[M]+	560.33905	248.2
[M]-	560.34015	248.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.34688

243.8

[M+Na]+

583.32882

240.1

[M-H]-

559.33232

247.5

[M+NH4]+

578.37342

249.1

[M+K]+

599.30276

239.5

[M+H-H2O]+

543.33686

235.8

[M+HCOO]-

605.33780

249.4

[M+CH3COO]-

619.35345

261.7

[M+Na-2H]-

581.31427

227.1

[M]+

560.33905

248.2

[M]-

560.34015

248.2

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

Schembl29886042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe