CID 155802024

Cryptophycin 9

Structural Information

Molecular Formula
C36H47ClN2O9
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)OC)O)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C36H47ClN2O9/c1-21(2)17-30-36(44)47-28(23(4)32(41)33(46-6)25-11-8-7-9-12-25)13-10-14-31(40)39-27(34(42)38-20-22(3)35(43)48-30)19-24-15-16-29(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-28,30,32-33,41H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,40)/b14-10+
InChIKey
DALYSCNHWIQSMV-GXDHUFHOSA-N
Compound name
(13E)-10-[(3-chloro-4-methoxyphenyl)methyl]-16-(3-hydroxy-4-methoxy-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

0
Patents

686.297 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.30428 257.7
[M+Na]+ 709.28622 257.7
[M-H]- 685.28972 260.5
[M+NH4]+ 704.33082 246.7
[M+K]+ 725.26016 256.9
[M+H-H2O]+ 669.29426 251.3
[M+HCOO]- 731.29520 253.7
[M+CH3COO]- 745.31085 266.9
[M+Na-2H]- 707.27167 244.7
[M]+ 686.29645 256.7
[M]- 686.29755 256.7
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

No patent data available for this compound.