PubChemLite - Lisavanbulin (C26H29N9O3)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)NC(=O)[C@H](CCCCN)N)C4=NON=C4NCCC#N

InChI

InChI=1S/C26H29N9O3/c27-13-4-3-6-19(29)26(37)31-18-11-9-17(10-12-18)22(36)16-35-21-8-2-1-7-20(21)32-25(35)23-24(34-38-33-23)30-15-5-14-28/h1-2,7-12,19H,3-6,13,15-16,27,29H2,(H,30,34)(H,31,37)/t19-/m0/s1

InChIKey

NIPZLALJRAHABJ-IBGZPJMESA-N

Compound name

(2S)-2,6-diamino-N-[4-[2-[2-[4-(2-cyanoethylamino)-1,2,5-oxadiazol-3-yl]benzimidazol-1-yl]acetyl]phenyl]hexanamide

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]+	516.24658	220.4
[M+Na]+	538.22852	224.6
[M-H]-	514.23202	222.7
[M+NH4]+	533.27312	220.6
[M+K]+	554.20246	219.3
[M+H-H2O]+	498.23656	200.9
[M+HCOO]-	560.23750	234.5
[M+CH3COO]-	574.25315	258.1
[M+Na-2H]-	536.21397	218.3
[M]+	515.23875	216.6
[M]-	515.23985	216.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.24658

220.4

[M+Na]+

538.22852

224.6

[M-H]-

514.23202

222.7

[M+NH4]+

533.27312

220.6

[M+K]+

554.20246

219.3

[M+H-H2O]+

498.23656

200.9

[M+HCOO]-

560.23750

234.5

[M+CH3COO]-

574.25315

258.1

[M+Na-2H]-

536.21397

218.3

[M]+

515.23875

216.6

[M]-

515.23985

216.6

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

Lisavanbulin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe