Ggti298 (C27H33N3O3S)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC3=CC=CC=C32

InChI

InChI=1S/C27H33N3O3S/c1-17(2)13-25(27(32)33-3)30-26(31)23-12-11-20(29-15-19(28)16-34)14-24(23)22-10-6-8-18-7-4-5-9-21(18)22/h4-12,14,17,19,25,29,34H,13,15-16,28H2,1-3H3,(H,30,31)/t19-,25+/m1/s1

InChIKey

XVWPFYDMUFBHBF-CLOONOSVSA-N

Compound name

methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate

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]+	480.231546	217.3
[M+Na]+	502.213488	217.8
[M-H]-	478.216994	222.3
[M+NH4]+	497.258093	224.5
[M+K]+	518.187428	213.6
[M+H-H2O]+	462.221530	207.6
[M+HCOO]-	524.222471	229.8
[M+CH3COO]-	538.238121	247.7
[M+Na-2H]-	500.198936	213.8
[M]+	479.22372142	219.6
[M]-	479.22481858	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.231546

217.3

[M+Na]+

502.213488

217.8

[M-H]-

478.216994

222.3

[M+NH4]+

497.258093

224.5

[M+K]+

518.187428

213.6

[M+H-H2O]+

462.221530

207.6

[M+HCOO]-

524.222471

229.8

[M+CH3COO]-

538.238121

247.7

[M+Na-2H]-

500.198936

213.8

[M]+

479.22372142

219.6

[M]-

479.22481858

219.6

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

Ggti298

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe