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

1
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

patents stripe