PubChemLite - Cvs-1123 (C24H42N6O6)

Structural Information

Molecular Formula

SMILES

CCCC(CCC)C(=O)N[C@@H](CC(=O)OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C=O

InChI

InChI=1S/C24H42N6O6/c1-4-8-16(9-5-2)21(33)29-18(14-20(32)36-3)23(35)30-13-7-11-19(30)22(34)28-17(15-31)10-6-12-27-24(25)26/h15-19H,4-14H2,1-3H3,(H,28,34)(H,29,33)(H4,25,26,27)/t17-,18-,19-/m0/s1

InChIKey

ICMSWQUELAGTTR-FHWLQOOXSA-N

Compound name

methyl (3S)-4-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-(2-propylpentanoylamino)butanoate

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]+	511.32388	223.4
[M+Na]+	533.30582	244.6
[M-H]-	509.30932	237.0
[M+NH4]+	528.35042	234.5
[M+K]+	549.27976	222.5
[M+H-H2O]+	493.31386	216.0
[M+HCOO]-	555.31480	218.4
[M+CH3COO]-	569.33045	259.3
[M+Na-2H]-	531.29127	215.1
[M]+	510.31605	212.7
[M]-	510.31715	212.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.32388

223.4

[M+Na]+

533.30582

244.6

[M-H]-

509.30932

237.0

[M+NH4]+

528.35042

234.5

[M+K]+

549.27976

222.5

[M+H-H2O]+

493.31386

216.0

[M+HCOO]-

555.31480

218.4

[M+CH3COO]-

569.33045

259.3

[M+Na-2H]-

531.29127

215.1

[M]+

510.31605

212.7

[M]-

510.31715

212.7

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

Cvs-1123

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe