CID 6480365

Chembl2312031

Structural Information

Molecular Formula
C37H55NO10
SMILES
CC(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCC2CCCCC2)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H55NO10/c1-26(2)22-23-48-30-20-17-28(18-21-30)24-32(35(43)44)38-34(42)31(37(47,36(45)46)25-33(40)41)15-11-6-4-3-5-10-14-29(39)19-16-27-12-8-7-9-13-27/h11,15,17-18,20-21,26-27,31-32,47H,3-10,12-14,16,19,22-25H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-11+/t31-,32+,37+/m1/s1
InChIKey
OLWIVOJQCJFCJZ-NLLVJBMUSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-13-cyclohexyl-1,11-dioxotridec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

673.38257 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.38985 232.8
[M+Na]+ 696.37179 240.9
[M-H]- 672.37529 237.5
[M+NH4]+ 691.41639 241.6
[M+K]+ 712.34573 237.9
[M+H-H2O]+ 656.37983 233.5
[M+HCOO]- 718.38077 231.2
[M+CH3COO]- 732.39642 270.3
[M+Na-2H]- 694.35724 221.1
[M]+ 673.38202 229.8
[M]- 673.38312 229.8
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.