PubChemLite - Chloropeptide (C24H31Cl2N5O7)

Structural Information

Molecular Formula

SMILES

CCC1C(=O)NC(C(=O)NC(CC(=O)NC(C(=O)N2CC(C(C2C(=O)N1)Cl)Cl)CO)C3=CC=CC=C3)CO

InChI

InChI=1S/C24H31Cl2N5O7/c1-2-14-21(35)30-16(10-32)22(36)29-15(12-6-4-3-5-7-12)8-18(34)27-17(11-33)24(38)31-9-13(25)19(26)20(31)23(37)28-14/h3-7,13-17,19-20,32-33H,2,8-11H2,1H3,(H,27,34)(H,28,37)(H,29,36)(H,30,35)

InChIKey

PMBVHCCVEPYDSN-UHFFFAOYSA-N

Compound name

17,18-dichloro-13-ethyl-3,10-bis(hydroxymethyl)-7-phenyl-1,4,8,11,14-pentazabicyclo[14.3.0]nonadecane-2,5,9,12,15-pentone

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]+	572.16731	222.7
[M+Na]+	594.14925	229.6
[M+NH4]+	589.19385	221.2
[M+K]+	610.12319	229.1
[M-H]-	570.15275	219.4
[M+Na-2H]-	592.13470	218.8
[M]+	571.15948	221.9
[M]-	571.16058	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.16731

222.7

[M+Na]+

594.14925

229.6

[M+NH4]+

589.19385

221.2

[M+K]+

610.12319

229.1

[M-H]-

570.15275

219.4

[M+Na-2H]-

592.13470

218.8

[M]+

571.15948

221.9

[M]-

571.16058

221.9

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

Chloropeptide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe