Apstatin (C23H33N5O5)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O

InChI

InChI=1S/C23H33N5O5/c1-14(20(25)30)26-21(31)17-9-5-11-27(17)22(32)18-10-6-12-28(18)23(33)19(29)16(24)13-15-7-3-2-4-8-15/h2-4,7-8,14,16-19,29H,5-6,9-13,24H2,1H3,(H2,25,30)(H,26,31)/t14-,16+,17-,18-,19-/m0/s1

InChIKey

YVUUZAPYLPWFHE-HXFGRODQSA-N

Compound name

(2S)-1-[(2S)-1-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide

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]+	460.255446	207.6
[M+Na]+	482.237388	204.0
[M-H]-	458.240894	211.6
[M+NH4]+	477.281993	213.2
[M+K]+	498.211328	203.6
[M+H-H2O]+	442.245430	198.5
[M+HCOO]-	504.246371	218.9
[M+CH3COO]-	518.262021	238.4
[M+Na-2H]-	480.222836	196.7
[M]+	459.24762142	199.4
[M]-	459.24871858	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.255446

207.6

[M+Na]+

482.237388

204.0

[M-H]-

458.240894

211.6

[M+NH4]+

477.281993

213.2

[M+K]+

498.211328

203.6

[M+H-H2O]+

442.245430

198.5

[M+HCOO]-

504.246371

218.9

[M+CH3COO]-

518.262021

238.4

[M+Na-2H]-

480.222836

196.7

[M]+

459.24762142

199.4

[M]-

459.24871858

199.4

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

Apstatin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe