CID 73702264

Cryptophycin 296

Structural Information

Molecular Formula
C36H46Cl2N2O8
SMILES
CC1CNC(=O)C(NC(=O)C=CCC(OC(=O)C(OC1=O)CC(C)(C)C)C(C)C(C(C2=CC=CC=C2)Cl)O)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C36H46Cl2N2O8/c1-21-20-39-33(43)26(18-23-15-16-28(46-6)25(37)17-23)40-30(41)14-10-13-27(22(2)32(42)31(38)24-11-8-7-9-12-24)47-35(45)29(48-34(21)44)19-36(3,4)5/h7-12,14-17,21-22,26-27,29,31-32,42H,13,18-20H2,1-6H3,(H,39,43)(H,40,41)
InChIKey
HAWHVCSXRLAZSS-UHFFFAOYSA-N
Compound name
16-(4-chloro-3-hydroxy-4-phenylbutan-2-yl)-10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2,2-dimethylpropyl)-6-methyl-1,4-dioxa-8,11-diazacyclohexadec-13-ene-2,5,9,12-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.2631 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.27038 258.3
[M+Na]+ 727.25232 259.7
[M-H]- 703.25582 261.0
[M+NH4]+ 722.29692 248.1
[M+K]+ 743.22626 257.6
[M+H-H2O]+ 687.26036 253.0
[M+HCOO]- 749.26130 249.1
[M+CH3COO]- 763.27695 266.4
[M+Na-2H]- 725.23777 247.4
[M]+ 704.26255 257.8
[M]- 704.26365 257.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.