CID 6480362

Schembl6748229

Structural Information

Molecular Formula
C35H53NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C(C)(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C35H53NO9/c1-5-6-7-10-13-16-27(37)17-14-11-8-9-12-15-18-28(35(45,33(43)44)24-30(38)39)31(40)36-29(32(41)42)23-25-19-21-26(22-20-25)34(2,3)4/h15,18-22,28-29,45H,5-14,16-17,23-24H2,1-4H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b18-15+/t28-,29+,35+/m1/s1
InChIKey
FNXPYFLRUBFRHT-SRLSORHYSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-(4-tert-butylphenyl)-1-carboxyethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

631.372 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.37928 224.9
[M+Na]+ 654.36122 231.6
[M-H]- 630.36472 230.0
[M+NH4]+ 649.40582 233.1
[M+K]+ 670.33516 231.5
[M+H-H2O]+ 614.36926 222.0
[M+HCOO]- 676.37020 221.4
[M+CH3COO]- 690.38585 263.3
[M+Na-2H]- 652.34667 213.4
[M]+ 631.37145 223.5
[M]- 631.37255 223.5
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