CID 6438401

Cryptophycin 1

Structural Information

Molecular Formula
C35H43ClN2O8
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)OC)Cl
InChI
InChI=1S/C35H43ClN2O8/c1-20(2)16-29-35(42)44-27(22(4)31-32(46-31)24-10-7-6-8-11-24)12-9-13-30(39)38-26(33(40)37-19-21(3)34(41)45-29)18-23-14-15-28(43-5)25(36)17-23/h6-11,13-15,17,20-22,26-27,29,31-32H,12,16,18-19H2,1-5H3,(H,37,40)(H,38,39)/b13-9+/t21-,22+,26-,27+,29+,31-,32-/m1/s1
InChIKey
PSNOPSMXOBPNNV-VVCTWANISA-N
Compound name
(3S,6R,10R,13E,16S)-10-[(3-chloro-4-methoxyphenyl)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
2
Annotation Hits

9
References

32814
Patents

654.2708 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.27808 245.7
[M+Na]+ 677.26002 249.9
[M-H]- 653.26352 253.7
[M+NH4]+ 672.30462 232.3
[M+K]+ 693.23396 248.6
[M+H-H2O]+ 637.26806 240.1
[M+HCOO]- 699.26900 245.0
[M+CH3COO]- 713.28465 262.2
[M+Na-2H]- 675.24547 235.4
[M]+ 654.27025 248.1
[M]- 654.27135 248.1
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