CID 5277658

Schembl14190669

Structural Information

Molecular Formula
C32H48N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)CN)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C32H48N2O9/c1-2-3-4-7-10-13-25(35)14-11-8-5-6-9-12-15-26(32(43,31(41)42)21-28(36)37)29(38)34-27(30(39)40)20-23-16-18-24(22-33)19-17-23/h12,15-19,26-27,43H,2-11,13-14,20-22,33H2,1H3,(H,34,38)(H,36,37)(H,39,40)(H,41,42)/b15-12+/t26-,27+,32+/m1/s1
InChIKey
SWRPDOUGURJBQG-CCBUEFOSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-[4-(aminomethyl)phenyl]-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

2
Patents

604.336 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 605.34328 220.2
[M+Na]+ 627.32522 228.3
[M-H]- 603.32872 225.2
[M+NH4]+ 622.36982 224.8
[M+K]+ 643.29916 224.5
[M+H-H2O]+ 587.33326 217.7
[M+HCOO]- 649.33420 214.1
[M+CH3COO]- 663.34985 260.8
[M+Na-2H]- 625.31067 208.7
[M]+ 604.33545 213.4
[M]- 604.33655 213.4
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