PubChemLite - Cryptophycin 46 (C35H43ClN2O7)

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)CC3=CC(=C(C=C3)OC)Cl

InChI

InChI=1S/C35H43ClN2O7/c1-22(2)18-31-35(42)44-29(23(3)14-15-25-10-7-6-8-11-25)12-9-13-32(39)38-28(33(40)37-21-24(4)34(41)45-31)20-26-16-17-30(43-5)27(36)19-26/h6-11,13-17,19,22-24,28-29,31H,12,18,20-21H2,1-5H3,(H,37,40)(H,38,39)/b13-9+,15-14+

InChIKey

QLGFKEFRTAOKJU-BBXOWAOSSA-N

Compound name

(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(E)-4-phenylbut-3-en-2-yl]-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]+	639.28318	254.0
[M+Na]+	661.26512	256.5
[M-H]-	637.26862	257.9
[M+NH4]+	656.30972	245.9
[M+K]+	677.23906	252.4
[M+H-H2O]+	621.27316	246.8
[M+HCOO]-	683.27410	253.2
[M+CH3COO]-	697.28975	258.3
[M+Na-2H]-	659.25057	242.3
[M]+	638.27535	251.6
[M]-	638.27645	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

639.28318

254.0

[M+Na]+

661.26512

256.5

[M-H]-

637.26862

257.9

[M+NH4]+

656.30972

245.9

[M+K]+

677.23906

252.4

[M+H-H2O]+

621.27316

246.8

[M+HCOO]-

683.27410

253.2

[M+CH3COO]-

697.28975

258.3

[M+Na-2H]-

659.25057

242.3

[M]+

638.27535

251.6

[M]-

638.27645

251.6

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

Cryptophycin 46

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe