CID 6480381

(2s)-2-hydroxy-2-[(e,1s)-1-[[(1s)-2-hydroxy-2-oxo-1-[(4-pyrimidin-4-ylphenyl)methyl]ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]butanedioic acid

Structural Information

Molecular Formula
C35H47N3O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=NC=NC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H47N3O9/c1-2-3-4-7-10-13-27(39)14-11-8-5-6-9-12-15-28(35(47,34(45)46)23-31(40)41)32(42)38-30(33(43)44)22-25-16-18-26(19-17-25)29-20-21-36-24-37-29/h12,15-21,24,28,30,47H,2-11,13-14,22-23H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-12+/t28-,30+,35+/m1/s1
InChIKey
CDHBODKAFSJPEP-SOOXTSNHSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-pyrimidin-4-ylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

653.33124 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.33852 253.3
[M+Na]+ 676.32046 232.1
[M-H]- 652.32396 224.9
[M+NH4]+ 671.36506 228.8
[M+K]+ 692.29440 244.4
[M+H-H2O]+ 636.32850 242.3
[M+HCOO]- 698.32944 222.3
[M+CH3COO]- 712.34509 265.4
[M+Na-2H]- 674.30591 245.2
[M]+ 653.33069 218.2
[M]- 653.33179 218.2
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.