Vrt-043198 (C22H29ClN4O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H29ClN4O6/c1-22(2,3)18(26-19(31)12-6-7-15(24)14(23)9-12)21(33)27-8-4-5-16(27)20(32)25-13(11-28)10-17(29)30/h6-7,9,11,13,16,18H,4-5,8,10,24H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t13-,16-,18+/m0/s1

InChIKey

SOZONDBMOYWSRW-QANKJYHBSA-N

Compound name

(3S)-3-[[(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic 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]+	481.184826	210.9
[M+Na]+	503.166768	211.5
[M-H]-	479.170274	214.0
[M+NH4]+	498.211373	217.4
[M+K]+	519.140708	209.6
[M+H-H2O]+	463.174810	204.1
[M+HCOO]-	525.175751	220.6
[M+CH3COO]-	539.191401	241.3
[M+Na-2H]-	501.152216	204.1
[M]+	480.17700142	210.5
[M]-	480.17809858	210.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.184826

210.9

[M+Na]+

503.166768

211.5

[M-H]-

479.170274

214.0

[M+NH4]+

498.211373

217.4

[M+K]+

519.140708

209.6

[M+H-H2O]+

463.174810

204.1

[M+HCOO]-

525.175751

220.6

[M+CH3COO]-

539.191401

241.3

[M+Na-2H]-

501.152216

204.1

[M]+

480.17700142

210.5

[M]-

480.17809858

210.5

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

Vrt-043198

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe