CID 10722801

Cryptophycin-50

Structural Information

Molecular Formula
C34H41ClN2O8
SMILES
CCC[C@H]1C(=O)O[C@@H](C/C=C/C(=O)N[C@@H](C(=O)NC[C@H](C(=O)O1)C)CC2=CC(=C(C=C2)OC)Cl)[C@H](C)[C@@H]3[C@H](O3)C4=CC=CC=C4
InChI
InChI=1S/C34H41ClN2O8/c1-5-10-28-34(41)43-26(21(3)30-31(45-30)23-11-7-6-8-12-23)13-9-14-29(38)37-25(32(39)36-19-20(2)33(40)44-28)18-22-15-16-27(42-4)24(35)17-22/h6-9,11-12,14-17,20-21,25-26,28,30-31H,5,10,13,18-19H2,1-4H3,(H,36,39)(H,37,38)/b14-9+/t20-,21+,25-,26+,28+,30-,31-/m1/s1
InChIKey
KBYSXVZAIWIWEC-WOFDPGDDSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)methyl]-6-methyl-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-3-propyl-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

3
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