CID 5277650

Schembl14190656

Structural Information

Molecular Formula
C37H56N2O11
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCN2CCOCC2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H56N2O11/c1-2-3-4-7-10-13-29(40)14-11-8-5-6-9-12-15-31(37(48,36(46)47)27-33(41)42)34(43)38-32(35(44)45)26-28-16-18-30(19-17-28)50-25-22-39-20-23-49-24-21-39/h12,15-19,31-32,48H,2-11,13-14,20-27H2,1H3,(H,38,43)(H,41,42)(H,44,45)(H,46,47)/b15-12+/t31-,32+,37+/m1/s1
InChIKey
MTTDFWWMNRQXID-BEASJOBLSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(2-morpholin-4-ylethoxy)phenyl]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

704.3884 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.39568 237.3
[M+Na]+ 727.37762 247.3
[M-H]- 703.38112 243.0
[M+NH4]+ 722.42222 247.0
[M+K]+ 743.35156 242.7
[M+H-H2O]+ 687.38566 240.4
[M+HCOO]- 749.38660 242.0
[M+CH3COO]- 763.40225 274.8
[M+Na-2H]- 725.36307 225.5
[M]+ 704.38785 236.3
[M]- 704.38895 236.3
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