PubChemLite - Chembl1199345 (C25H34N6O7)

Structural Information

Molecular Formula

SMILES

CC(=O)OCC1=C2C=C(C=C1)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCNC(=O)CNC(=O)CNC2=O)N

InChI

InChI=1S/C25H34N6O7/c1-15(32)38-14-16-7-8-17-11-18(16)23(35)29-13-22(34)28-12-21(33)27-9-3-2-5-19(26)25(37)31-10-4-6-20(31)24(36)30-17/h7-8,11,19-20H,2-6,9-10,12-14,26H2,1H3,(H,27,33)(H,28,34)(H,29,35)(H,30,36)/t19-,20-/m0/s1

InChIKey

KBOUBUUAJBEAQB-PMACEKPBSA-N

Compound name

[(4S,10S)-10-amino-3,9,16,19,22-pentaoxo-2,8,15,18,21-pentazatricyclo[21.3.1.04,8]heptacosa-1(27),23,25-trien-24-yl]methyl acetate

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]+	531.25618	224.0
[M+Na]+	553.23812	225.0
[M-H]-	529.24162	216.3
[M+NH4]+	548.28272	220.2
[M+K]+	569.21206	220.0
[M+H-H2O]+	513.24616	219.6
[M+HCOO]-	575.24710	221.1
[M+CH3COO]-	589.26275	232.9
[M+Na-2H]-	551.22357	216.0
[M]+	530.24835	209.1
[M]-	530.24945	209.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.25618

224.0

[M+Na]+

553.23812

225.0

[M-H]-

529.24162

216.3

[M+NH4]+

548.28272

220.2

[M+K]+

569.21206

220.0

[M+H-H2O]+

513.24616

219.6

[M+HCOO]-

575.24710

221.1

[M+CH3COO]-

589.26275

232.9

[M+Na-2H]-

551.22357

216.0

[M]+

530.24835

209.1

[M]-

530.24945

209.1

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

Chembl1199345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe