CID 155802262

Cryptophycin 65

Structural Information

Molecular Formula
C36H48ClN3O8
SMILES
C[C@@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)C=CC[C@@H]([C@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)OC(=O)C(CC(C)C)O)C(=O)NC
InChI
InChI=1S/C36H48ClN3O8/c1-21(2)17-28(41)36(45)47-29(23(4)32-33(48-32)25-11-8-7-9-12-25)13-10-14-31(42)40-27(35(44)39-20-22(3)34(43)38-5)19-24-15-16-30(46-6)26(37)18-24/h7-12,14-16,18,21-23,27-29,32-33,41H,13,17,19-20H2,1-6H3,(H,38,43)(H,39,44)(H,40,42)/t22-,23-,27+,28?,29-,32+,33+/m0/s1
InChIKey
PGVXSTILHTXSDU-XOTIQRFYSA-N
Compound name
[(2S,3S)-7-[[(2R)-3-(3-chloro-4-methoxyphenyl)-1-[[(2S)-2-methyl-3-(methylamino)-3-oxopropyl]amino]-1-oxopropan-2-yl]amino]-7-oxo-2-[(2R,3R)-3-phenyloxiran-2-yl]hept-5-en-3-yl] 2-hydroxy-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

685.313 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 686.32028 249.2
[M+Na]+ 708.30222 246.3
[M-H]- 684.30572 256.1
[M+NH4]+ 703.34682 241.8
[M+K]+ 724.27616 244.9
[M+H-H2O]+ 668.31026 241.7
[M+HCOO]- 730.31120 256.9
[M+CH3COO]- 744.32685 282.4
[M+Na-2H]- 706.28767 238.5
[M]+ 685.31245 259.7
[M]- 685.31355 259.7
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.