PubChemLite - Cryptophycin 15 (C35H45ClN2O9)

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

InChI

InChI=1S/C35H45ClN2O9/c1-20(2)16-29-35(44)46-27(22(4)31(40)32(41)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(42)37-19-21(3)34(43)47-29)18-23-14-15-28(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,40-41H,12,16,18-19H2,1-5H3,(H,37,42)(H,38,39)/b13-9+

InChIKey

JGMGQTJWUKUQAC-UKTHLTGXSA-N

Compound name

(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-(3,4-dihydroxy-4-phenylbutan-2-yl)-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]+	673.28868	254.4
[M+Na]+	695.27062	254.3
[M-H]-	671.27412	256.1
[M+NH4]+	690.31522	243.3
[M+K]+	711.24456	253.1
[M+H-H2O]+	655.27866	248.5
[M+HCOO]-	717.27960	249.2
[M+CH3COO]-	731.29525	262.7
[M+Na-2H]-	693.25607	241.4
[M]+	672.28085	251.4
[M]-	672.28195	251.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.28868

254.4

[M+Na]+

695.27062

254.3

[M-H]-

671.27412

256.1

[M+NH4]+

690.31522

243.3

[M+K]+

711.24456

253.1

[M+H-H2O]+

655.27866

248.5

[M+HCOO]-

717.27960

249.2

[M+CH3COO]-

731.29525

262.7

[M+Na-2H]-

693.25607

241.4

[M]+

672.28085

251.4

[M]-

672.28195

251.4

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

Cryptophycin 15

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe