PubChemLite - Vpgpr enterostatin (C23H40N8O6)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N

InChI

InChI=1S/C23H40N8O6/c1-13(2)18(24)21(35)31-11-5-7-15(31)19(33)28-12-17(32)30-10-4-8-16(30)20(34)29-14(22(36)37)6-3-9-27-23(25)26/h13-16,18H,3-12,24H2,1-2H3,(H,28,33)(H,29,34)(H,36,37)(H4,25,26,27)/t14-,15-,16-,18-/m0/s1

InChIKey

QVZKZDOWTVQTPL-OVWQWFNUSA-N

Compound name

(2S)-2-[[(2S)-1-[2-[[(2S)-1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoic 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]+	525.31435	220.6
[M+Na]+	547.29629	213.8
[M-H]-	523.29979	222.2
[M+NH4]+	542.34089	223.4
[M+K]+	563.27023	217.0
[M+H-H2O]+	507.30433	211.1
[M+HCOO]-	569.30527	233.2
[M+CH3COO]-	583.32092	261.8
[M+Na-2H]-	545.28174	249.8
[M]+	524.30652	254.0
[M]-	524.30762	254.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

525.31435

220.6

[M+Na]+

547.29629

213.8

[M-H]-

523.29979

222.2

[M+NH4]+

542.34089

223.4

[M+K]+

563.27023

217.0

[M+H-H2O]+

507.30433

211.1

[M+HCOO]-

569.30527

233.2

[M+CH3COO]-

583.32092

261.8

[M+Na-2H]-

545.28174

249.8

[M]+

524.30652

254.0

[M]-

524.30762

254.0

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

Vpgpr enterostatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe