CID 5277651

Schembl14190657

Structural Information

Molecular Formula
C37H57N3O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCN2CCNCC2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H57N3O10/c1-2-3-4-7-10-13-29(41)14-11-8-5-6-9-12-15-31(37(49,36(47)48)27-33(42)43)34(44)39-32(35(45)46)26-28-16-18-30(19-17-28)50-25-24-40-22-20-38-21-23-40/h12,15-19,31-32,38,49H,2-11,13-14,20-27H2,1H3,(H,39,44)(H,42,43)(H,45,46)(H,47,48)/b15-12+/t31-,32+,37+/m1/s1
InChIKey
WSOZEHRKPOJTGP-BEASJOBLSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(2-piperazin-1-ylethoxy)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

2
Patents

703.4044 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.41168 237.4
[M+Na]+ 726.39362 246.0
[M-H]- 702.39712 240.8
[M+NH4]+ 721.43822 243.6
[M+K]+ 742.36756 241.0
[M+H-H2O]+ 686.40166 237.2
[M+HCOO]- 748.40260 236.8
[M+CH3COO]- 762.41825 272.6
[M+Na-2H]- 724.37907 224.4
[M]+ 703.40385 233.9
[M]- 703.40495 233.9
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