CID 5277614

Chembl2312028

Structural Information

Molecular Formula
C36H55NO10
SMILES
CC(C)CCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCC(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H55NO10/c1-25(2)13-11-12-15-28(38)14-9-7-5-6-8-10-16-30(36(46,35(44)45)24-32(39)40)33(41)37-31(34(42)43)23-27-17-19-29(20-18-27)47-22-21-26(3)4/h10,16-20,25-26,30-31,46H,5-9,11-15,21-24H2,1-4H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b16-10+/t30-,31+,36+/m1/s1
InChIKey
XUTMIICUEAJMPW-HYUGOKPSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-16-methyl-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

661.38257 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.38985 236.5
[M+Na]+ 684.37179 243.5
[M-H]- 660.37529 241.8
[M+NH4]+ 679.41639 246.8
[M+K]+ 700.34573 243.6
[M+H-H2O]+ 644.37983 236.3
[M+HCOO]- 706.38077 226.6
[M+CH3COO]- 720.39642 270.0
[M+Na-2H]- 682.35724 224.6
[M]+ 661.38202 234.4
[M]- 661.38312 234.4
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.