CID 5277652

(2s)-2-[(e,1s)-1-[[(1s)-1-[[4-[3-(benzylamino)propoxy]phenyl]methyl]-2-hydroxy-2-oxo-ethyl]carbamoyl]-10-oxo-heptadec-2-enyl]-2-hydroxy-butanedioic acid

Structural Information

Molecular Formula
C41H58N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCCNCC2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C41H58N2O10/c1-2-3-4-7-13-19-33(44)20-14-8-5-6-9-15-21-35(41(52,40(50)51)29-37(45)46)38(47)43-36(39(48)49)28-31-22-24-34(25-23-31)53-27-16-26-42-30-32-17-11-10-12-18-32/h10-12,15,17-18,21-25,35-36,42,52H,2-9,13-14,16,19-20,26-30H2,1H3,(H,43,47)(H,45,46)(H,48,49)(H,50,51)/b21-15+/t35-,36+,41+/m1/s1
InChIKey
LYXIXGGUYKSIPC-GGUKHREGSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-[4-[3-(benzylamino)propoxy]phenyl]-1-carboxyethyl]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

738.4091 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.41638 240.9
[M+Na]+ 761.39832 249.7
[M-H]- 737.40182 244.9
[M+NH4]+ 756.44292 247.5
[M+K]+ 777.37226 245.6
[M+H-H2O]+ 721.40636 240.0
[M+HCOO]- 783.40730 237.7
[M+CH3COO]- 797.42295 284.2
[M+Na-2H]- 759.38377 227.9
[M]+ 738.40855 236.2
[M]- 738.40965 236.2
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.