CID 10699331

Cryptophycin 40

Structural Information

Molecular Formula
C34H41ClN2O8
SMILES
C[C@@H]1CNC(=O)[C@H](NC(=O)/C=C/C[C@H](OC(=O)[C@@H](OC1=O)CC(C)C)C[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)OC)Cl
InChI
InChI=1S/C34H41ClN2O8/c1-20(2)15-29-34(41)43-24(18-28-31(44-28)23-9-6-5-7-10-23)11-8-12-30(38)37-26(32(39)36-19-21(3)33(40)45-29)17-22-13-14-27(42-4)25(35)16-22/h5-10,12-14,16,20-21,24,26,28-29,31H,11,15,17-19H2,1-4H3,(H,36,39)(H,37,38)/b12-8+/t21-,24+,26-,28-,29+,31-/m1/s1
InChIKey
AQLHQIPWEIVGRR-IPGIDAFISA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[[(2R,3R)-3-phenyloxiran-2-yl]methyl]-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

0
Patents

640.2551 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.26238 244.4
[M+Na]+ 663.24432 249.2
[M-H]- 639.24782 252.4
[M+NH4]+ 658.28892 231.6
[M+K]+ 679.21826 247.6
[M+H-H2O]+ 623.25236 238.5
[M+HCOO]- 685.25330 244.8
[M+CH3COO]- 699.26895 258.6
[M+Na-2H]- 661.22977 235.2
[M]+ 640.25455 246.8
[M]- 640.25565 246.8
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.