CID 73178614

Cryptophycin 309

Structural Information

Molecular Formula
C38H49Cl2N3O9
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)OC(=O)CN)CC3=CC(=C(C=C3)OC)Cl
InChI
InChI=1S/C38H49Cl2N3O9/c1-22-21-42-35(46)27(18-24-15-16-29(49-6)26(39)17-24)43-31(44)14-10-13-28(50-37(48)30(51-36(22)47)19-38(3,4)5)23(2)34(52-32(45)20-41)33(40)25-11-8-7-9-12-25/h7-12,14-17,22-23,27-28,30,33-34H,13,18-21,41H2,1-6H3,(H,42,46)(H,43,44)
InChIKey
BQNYKEYUFWVGDV-UHFFFAOYSA-N
Compound name
[1-chloro-3-[10-[(3-chloro-4-methoxyphenyl)methyl]-3-(2,2-dimethylpropyl)-6-methyl-2,5,9,12-tetraoxo-1,4-dioxa-8,11-diazacyclohexadec-13-en-16-yl]-1-phenylbutan-2-yl] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

761.2846 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.29188 270.1
[M+Na]+ 784.27382 269.9
[M-H]- 760.27732 273.6
[M+NH4]+ 779.31842 257.7
[M+K]+ 800.24776 269.3
[M+H-H2O]+ 744.28186 264.7
[M+HCOO]- 806.28280 261.9
[M+CH3COO]- 820.29845 280.7
[M+Na-2H]- 782.25927 258.4
[M]+ 761.28405 270.8
[M]- 761.28515 270.8
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.