PubChemLite - Cryptophycin 25 (C35H44BrClN2O8)

Structural Information

Molecular Formula

SMILES

CC1CNC(=O)C(NC(=O)/C=C/CC(OC(=O)C(OC1=O)CC(C)C)C(C)C(C(C2=CC=CC=C2)Br)O)CC3=CC(=C(C=C3)OC)Cl

InChI

InChI=1S/C35H44BrClN2O8/c1-20(2)16-29-35(44)46-27(22(4)32(41)31(36)24-10-7-6-8-11-24)12-9-13-30(40)39-26(33(42)38-19-21(3)34(43)47-29)18-23-14-15-28(45-5)25(37)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,41H,12,16,18-19H2,1-5H3,(H,38,42)(H,39,40)/b13-9+

InChIKey

HFOAOOZWWATFPH-UKTHLTGXSA-N

Compound name

(13E)-16-(4-bromo-3-hydroxy-4-phenylbutan-2-yl)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone

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]+	735.20424	257.5
[M+Na]+	757.18618	259.9
[M-H]-	733.18968	262.3
[M+NH4]+	752.23078	249.7
[M+K]+	773.16012	251.2
[M+H-H2O]+	717.19422	257.6
[M+HCOO]-	779.19516	252.3
[M+CH3COO]-	793.21081	265.8
[M+Na-2H]-	755.17163	246.0
[M]+	734.19641	272.8
[M]-	734.19751	272.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

735.20424

257.5

[M+Na]+

757.18618

259.9

[M-H]-

733.18968

262.3

[M+NH4]+

752.23078

249.7

[M+K]+

773.16012

251.2

[M+H-H2O]+

717.19422

257.6

[M+HCOO]-

779.19516

252.3

[M+CH3COO]-

793.21081

265.8

[M+Na-2H]-

755.17163

246.0

[M]+

734.19641

272.8

[M]-

734.19751

272.8

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

Cryptophycin 25

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe