CID 101033690

Cryptophycin 338

Structural Information

Molecular Formula
C35H44ClN3O7
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C\C[C@H]2[C@@H]([C@H]([C@@H](OC(=N2)[C@@H](OC1=O)CC(C)C)C3=CC=CC=C3)O)C)CC4=CC(=C(C=C4)OC)Cl
InChI
InChI=1S/C35H44ClN3O7/c1-20(2)16-29-34-39-26(22(4)31(41)32(46-34)24-10-7-6-8-11-24)12-9-13-30(40)38-27(33(42)37-19-21(3)35(43)45-29)18-23-14-15-28(44-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32,41H,12,16,18-19H2,1-5H3,(H,37,42)(H,38,40)/b13-9-/t21-,22+,26+,27-,29+,31-,32+/m1/s1
InChIKey
APUYYDMPDPOBEU-JWUIAJGNSA-N
Compound name
(2S,5R,9R,12Z,15S,16S,17R,18S)-9-[(3-chloro-4-methoxyphenyl)methyl]-17-hydroxy-5,16-dimethyl-2-(2-methylpropyl)-18-phenyl-3,19-dioxa-7,10,20-triazabicyclo[13.4.1]icosa-1(20),12-diene-4,8,11-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.2868 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.29408 259.2
[M+Na]+ 676.27602 263.1
[M-H]- 652.27952 261.9
[M+NH4]+ 671.32062 251.3
[M+K]+ 692.24996 264.7
[M+H-H2O]+ 636.28406 250.9
[M+HCOO]- 698.28500 254.9
[M+CH3COO]- 712.30065 259.1
[M+Na-2H]- 674.26147 249.4
[M]+ 653.28625 254.6
[M]- 653.28735 254.6
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.