CID 6480390

Schembl14190668

Structural Information

Molecular Formula
C37H49NO9
SMILES
CCCCCCCCCC(=O)CCCC/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/c1-2-3-4-5-6-7-13-18-30(39)19-14-8-9-15-20-31(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
QXTDHVFLTSSJLX-XKJRDRPJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenylphenyl)ethyl]amino]-1,9-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

No literature data available for this compound.

Patent stripe

patents stripe