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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.