CID 5278640

Schembl6748293

Structural Information

Molecular Formula
C36H55NO9
SMILES
CCCCCCCCCCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H55NO9/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-30(36(45,35(43)44)26-32(38)39)33(40)37-31(34(41)42)25-28-19-21-29(22-20-28)46-24-23-27(2)3/h17-23,30-31,45H,4-16,24-26H2,1-3H3,(H,37,40)(H,38,39)(H,41,42)(H,43,44)/b18-17+/t30-,31+,36+/m1/s1
InChIKey
ZXELAWCBTKCDJQ-LZTMJGKESA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

645.3877 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.39498 234.5
[M+Na]+ 668.37692 241.2
[M-H]- 644.38042 236.7
[M+NH4]+ 663.42152 241.1
[M+K]+ 684.35086 240.1
[M+H-H2O]+ 628.38496 233.1
[M+HCOO]- 690.38590 229.6
[M+CH3COO]- 704.40155 265.7
[M+Na-2H]- 666.36237 221.7
[M]+ 645.38715 231.1
[M]- 645.38825 231.1
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