CID 6480413

Schembl6804868

Structural Information

Molecular Formula
C37H49NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H49NO9/c1-2-3-4-7-13-18-30(39)19-14-8-5-6-9-15-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-27-21-23-29(24-22-27)28-16-11-10-12-17-28/h10-12,15-17,20-24,31-32,47H,2-9,13-14,18-19,25-26H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-15+/t31-,32+,37+/m1/s1
InChIKey
RLULCDGTVRFZQC-XKJRDRPJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

651.34076 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.34804 220.8
[M+Na]+ 674.32998 230.0
[M-H]- 650.33348 223.8
[M+NH4]+ 669.37458 227.8
[M+K]+ 690.30392 225.3
[M+H-H2O]+ 634.33802 247.8
[M+HCOO]- 696.33896 221.5
[M+CH3COO]- 710.35461 265.9
[M+Na-2H]- 672.31543 210.2
[M]+ 651.34021 217.6
[M]- 651.34131 217.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe