CID 5278934

Schembl10082707

Structural Information

Molecular Formula
C37H57NO9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)CCCC(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H57NO9/c1-4-5-6-9-12-18-30(39)19-13-10-7-8-11-14-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-29-23-21-28(22-24-29)17-15-16-27(2)3/h14,20-24,27,31-32,47H,4-13,15-19,25-26H2,1-3H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-14+/t31-,32+,37+/m1/s1
InChIKey
KABGMXICPAMVIL-OHOZFSEESA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methylpentyl)phenyl]ethyl]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

659.4033 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 660.41058 236.6
[M+Na]+ 682.39252 243.5
[M-H]- 658.39602 239.6
[M+NH4]+ 677.43712 244.7
[M+K]+ 698.36646 243.5
[M+H-H2O]+ 642.40056 235.6
[M+HCOO]- 704.40150 228.8
[M+CH3COO]- 718.41715 269.8
[M+Na-2H]- 680.37797 224.1
[M]+ 659.40275 233.6
[M]- 659.40385 233.6
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