CID 6480368

Schembl14190629

Structural Information

Molecular Formula
C38H51NO10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO10/c1-3-4-5-8-11-14-30(40)15-12-9-6-7-10-13-16-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-27-17-19-28(20-18-27)29-21-23-31(49-2)24-22-29/h13,16-24,32-33,48H,3-12,14-15,25-26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t32-,33+,38+/m1/s1
InChIKey
NYRKYNQHYSOJNW-GNDMAWBBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methoxyphenyl)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

681.3513 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 682.35858 228.6
[M+Na]+ 704.34052 236.9
[M-H]- 680.34402 232.3
[M+NH4]+ 699.38512 236.5
[M+K]+ 720.31446 233.0
[M+H-H2O]+ 664.34856 228.9
[M+HCOO]- 726.34950 228.8
[M+CH3COO]- 740.36515 272.2
[M+Na-2H]- 702.32597 217.0
[M]+ 681.35075 226.0
[M]- 681.35185 226.0
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