CID 6480377

Schembl14190645

Structural Information

Molecular Formula
C35H52N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N2CCOCC2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H52N2O10/c1-2-3-4-7-10-13-28(38)14-11-8-5-6-9-12-15-29(35(46,34(44)45)25-31(39)40)32(41)36-30(33(42)43)24-26-16-18-27(19-17-26)37-20-22-47-23-21-37/h12,15-19,29-30,46H,2-11,13-14,20-25H2,1H3,(H,36,41)(H,39,40)(H,42,43)(H,44,45)/b15-12+/t29-,30+,35+/m1/s1
InChIKey
NSGMFVZBDRGUOU-WQXSTRFNSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-morpholin-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

2
Patents

660.3622 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.36948 227.4
[M+Na]+ 683.35142 238.3
[M-H]- 659.35492 233.3
[M+NH4]+ 678.39602 236.4
[M+K]+ 699.32536 233.0
[M+H-H2O]+ 643.35946 230.6
[M+HCOO]- 705.36040 233.1
[M+CH3COO]- 719.37605 267.3
[M+Na-2H]- 681.33687 216.9
[M]+ 660.36165 225.7
[M]- 660.36275 225.7
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

patents stripe