CID 5277631

Schembl14190636

Structural Information

Molecular Formula
C39H54N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)N(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C39H54N2O10/c1-4-5-6-9-12-15-30(42)16-13-10-7-8-11-14-17-33(39(50,38(48)49)27-35(43)44)36(45)40-34(37(46)47)26-28-18-22-31(23-19-28)51-32-24-20-29(21-25-32)41(2)3/h14,17-25,33-34,50H,4-13,15-16,26-27H2,1-3H3,(H,40,45)(H,43,44)(H,46,47)(H,48,49)/b17-14+/t33-,34+,39+/m1/s1
InChIKey
JMXITMNGSIKGBE-RSDYICRSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[4-(dimethylamino)phenoxy]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

710.37787 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.38515 237.4
[M+Na]+ 733.36709 247.9
[M-H]- 709.37059 244.5
[M+NH4]+ 728.41169 248.1
[M+K]+ 749.34103 244.0
[M+H-H2O]+ 693.37513 238.3
[M+HCOO]- 755.37607 234.4
[M+CH3COO]- 769.39172 282.9
[M+Na-2H]- 731.35254 226.4
[M]+ 710.37732 234.1
[M]- 710.37842 234.1
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