CID 5277661

Schembl14190667

Structural Information

Molecular Formula
C30H44N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CN=CC=C1)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C30H44N2O9/c1-2-3-4-7-10-15-23(33)16-11-8-5-6-9-12-17-24(30(41,29(39)40)20-26(34)35)27(36)32-25(28(37)38)19-22-14-13-18-31-21-22/h12-14,17-18,21,24-25,41H,2-11,15-16,19-20H2,1H3,(H,32,36)(H,34,35)(H,37,38)(H,39,40)/b17-12+/t24-,25+,30+/m1/s1
InChIKey
KQUCKYRYBJYRQX-QKHBPNKESA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-pyridin-3-ylethyl]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

576.3047 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.31198 216.3
[M+Na]+ 599.29392 225.1
[M-H]- 575.29742 220.4
[M+NH4]+ 594.33852 223.4
[M+K]+ 615.26786 220.4
[M+H-H2O]+ 559.30196 216.1
[M+HCOO]- 621.30290 213.8
[M+CH3COO]- 635.31855 250.9
[M+Na-2H]- 597.27937 206.0
[M]+ 576.30415 213.2
[M]- 576.30525 213.2
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