CID 14501059

Cryptophycin 15

Structural Information

Molecular Formula
C35H45ClN2O9
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

compound 2d structure
1
Annotation Hits

0
References

1
Patents

672.2814 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.