CID 155801641

Cryptophycin 13

Structural Information

Molecular Formula
C35H45ClN2O9
SMILES
C[C@@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)C=CC[C@@H]([C@@H](C)[C@H]2[C@H](O2)C3=CC=CC=C3)OC(=O)[C@H](CC(C)C)O)C(=O)O
InChI
InChI=1S/C35H45ClN2O9/c1-20(2)16-27(39)35(44)46-28(22(4)31-32(47-31)24-10-7-6-8-11-24)12-9-13-30(40)38-26(33(41)37-19-21(3)34(42)43)18-23-14-15-29(45-5)25(36)17-23/h6-11,13-15,17,20-22,26-28,31-32,39H,12,16,18-19H2,1-5H3,(H,37,41)(H,38,40)(H,42,43)/t21-,22+,26+,27-,28-,31-,32+/m0/s1
InChIKey
AYWVFWGYELBEQQ-WWZQIEMHSA-N
Compound name
(2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(5S,6R)-5-[(2S)-2-hydroxy-4-methylpentanoyl]oxy-6-[(2S,3R)-3-phenyloxiran-2-yl]hept-2-enoyl]amino]propanoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.2814 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.28868 241.2
[M+Na]+ 695.27062 238.9
[M-H]- 671.27412 247.1
[M+NH4]+ 690.31522 233.9
[M+K]+ 711.24456 237.6
[M+H-H2O]+ 655.27866 234.3
[M+HCOO]- 717.27960 247.1
[M+CH3COO]- 731.29525 275.6
[M+Na-2H]- 693.25607 230.5
[M]+ 672.28085 251.9
[M]- 672.28195 251.9
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.