CID 11765188

Cryptophycin e

Structural Information

Molecular Formula
C36H47ClN2O9
SMILES
C[C@H](CNC(=O)[C@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)OC(=O)[C@H](CC(C)C)O)C(=O)OC
InChI
InChI=1S/C36H47ClN2O9/c1-21(2)17-28(40)36(44)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(41)39-27(34(42)38-20-22(3)35(43)46-6)19-24-15-16-30(45-5)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,40H,13,17,19-20H2,1-6H3,(H,38,42)(H,39,41)/b14-10+/t22-,23+,27+,28+,29+,32-,33-/m1/s1
InChIKey
XGAUXAIUGBBANH-FFGCSCSXSA-N
Compound name
[(E,2S,3S)-7-[[(2S)-3-(3-chloro-4-methoxyphenyl)-1-[[(2R)-3-methoxy-2-methyl-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] (2S)-2-hydroxy-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.297 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.30428 247.3
[M+Na]+ 709.28622 245.1
[M-H]- 685.28972 254.3
[M+NH4]+ 704.33082 251.3
[M+K]+ 725.26016 244.2
[M+H-H2O]+ 669.29426 240.0
[M+HCOO]- 731.29520 237.3
[M+CH3COO]- 745.31085 279.2
[M+Na-2H]- 707.27167 236.4
[M]+ 686.29645 259.9
[M]- 686.29755 259.9
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.