CID 10556556

Cryptophycin 31

Structural Information

Molecular Formula
C35H42Cl2N2O8
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)[C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C(=C4)Cl)OC)Cl
InChI
InChI=1S/C35H42Cl2N2O8/c1-19(2)14-28-35(43)45-27(21(4)30-31(47-30)23-10-7-6-8-11-23)12-9-13-29(40)39-26(33(41)38-18-20(3)34(42)46-28)17-22-15-24(36)32(44-5)25(37)16-22/h6-11,13,15-16,19-21,26-28,30-31H,12,14,17-18H2,1-5H3,(H,38,41)(H,39,40)/b13-9+/t20-,21+,26-,27+,28+,30-,31-/m1/s1
InChIKey
JZEHVSOMRIGJDV-GBGDOJRGSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3,5-dichloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-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

3
Patents

688.2318 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.23908 248.2
[M+Na]+ 711.22102 253.0
[M-H]- 687.22452 255.7
[M+NH4]+ 706.26562 234.7
[M+K]+ 727.19496 251.5
[M+H-H2O]+ 671.22906 243.1
[M+HCOO]- 733.23000 243.0
[M+CH3COO]- 747.24565 266.3
[M+Na-2H]- 709.20647 237.0
[M]+ 688.23125 252.6
[M]- 688.23235 252.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe