CID 155802253

Cryptophycin 14

Structural Information

Molecular Formula
C29H35ClN2O6
SMILES
C[C@@H](CNC(=O)[C@@H](CC1=CC(=C(C=C1)OC)Cl)NC(=O)/C=C/C[C@@H]([C@@H](C)/C=C/C2=CC=CC=C2)O)C(=O)O
InChI
InChI=1S/C29H35ClN2O6/c1-19(12-13-21-8-5-4-6-9-21)25(33)10-7-11-27(34)32-24(28(35)31-18-20(2)29(36)37)17-22-14-15-26(38-3)23(30)16-22/h4-9,11-16,19-20,24-25,33H,10,17-18H2,1-3H3,(H,31,35)(H,32,34)(H,36,37)/b11-7+,13-12+/t19-,20-,24+,25-/m0/s1
InChIKey
OURPIRNGWYKWOO-JMTZPVHYSA-N
Compound name
(2S)-3-[[(2R)-3-(3-chloro-4-methoxyphenyl)-2-[[(2E,5S,6S,7E)-5-hydroxy-6-methyl-8-phenylocta-2,7-dienoyl]amino]propanoyl]amino]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

542.2184 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.22568 231.1
[M+Na]+ 565.20762 230.0
[M-H]- 541.21112 233.2
[M+NH4]+ 560.25222 234.1
[M+K]+ 581.18156 225.5
[M+H-H2O]+ 525.21566 222.8
[M+HCOO]- 587.21660 240.5
[M+CH3COO]- 601.23225 250.2
[M+Na-2H]- 563.19307 222.3
[M]+ 542.21785 234.2
[M]- 542.21895 234.2
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

No patent data available for this compound.