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

1
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

patents stripe