CID 10604177

Cryptophycin-16

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@H](C)[C@@H]2[C@H](O2)C3=CC=CC=C3)CC4=CC(=C(C=C4)O)Cl
InChI
InChI=1S/C34H41ClN2O8/c1-19(2)15-28-34(42)43-27(21(4)30-31(45-30)23-9-6-5-7-10-23)11-8-12-29(39)37-25(17-22-13-14-26(38)24(35)16-22)32(40)36-18-20(3)33(41)44-28/h5-10,12-14,16,19-21,25,27-28,30-31,38H,11,15,17-18H2,1-4H3,(H,36,40)(H,37,39)/b12-8+/t20-,21+,25-,27+,28+,30-,31-/m1/s1
InChIKey
JPWBUGOVDPESSU-RNGXCZKDSA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-hydroxyphenyl)methyl]-6-methyl-3-(2-methylpropyl)-16-[(1S)-1-[(2R,3R)-3-phenyloxiran-2-yl]ethyl]-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

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.26238 241.1
[M+Na]+ 663.24432 245.3
[M-H]- 639.24782 248.2
[M+NH4]+ 658.28892 227.8
[M+K]+ 679.21826 243.6
[M+H-H2O]+ 623.25236 236.1
[M+HCOO]- 685.25330 239.4
[M+CH3COO]- 699.26895 258.1
[M+Na-2H]- 661.22977 231.1
[M]+ 640.25455 241.8
[M]- 640.25565 241.8
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