PubChemLite - Cryptophycin (C35H43ClN2O8)

Structural Information

Molecular Formula

SMILES

CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)C)C(C)C2C(O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl

InChI

InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)

InChIKey

PSNOPSMXOBPNNV-UHFFFAOYSA-N

Compound name

10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[1-(3-phenyloxiran-2-yl)ethyl]-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]+	655.27808	245.7
[M+Na]+	677.26002	249.9
[M-H]-	653.26352	253.7
[M+NH4]+	672.30462	232.3
[M+K]+	693.23396	248.6
[M+H-H2O]+	637.26806	240.1
[M+HCOO]-	699.26900	245.0
[M+CH3COO]-	713.28465	262.2
[M+Na-2H]-	675.24547	235.4
[M]+	654.27025	248.1
[M]-	654.27135	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

655.27808

245.7

[M+Na]+

677.26002

249.9

[M-H]-

653.26352

253.7

[M+NH4]+

672.30462

232.3

[M+K]+

693.23396

248.6

[M+H-H2O]+

637.26806

240.1

[M+HCOO]-

699.26900

245.0

[M+CH3COO]-

713.28465

262.2

[M+Na-2H]-

675.24547

235.4

[M]+

654.27025

248.1

[M]-

654.27135

248.1

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

Cryptophycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe