CID 6480374

Schembl14190637

Structural Information

Molecular Formula
C39H54N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)C2=CC=C(C=C2)N(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C39H54N2O9/c1-4-5-6-9-12-15-32(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)26-28-18-20-29(21-19-28)30-22-24-31(25-23-30)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
ZNPYZOLINWHJTE-RSDYICRSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[4-(dimethylamino)phenyl]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

694.38293 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 695.39021 234.1
[M+Na]+ 717.37215 245.2
[M-H]- 693.37565 240.8
[M+NH4]+ 712.41675 244.1
[M+K]+ 733.34609 241.4
[M+H-H2O]+ 677.38019 235.0
[M+HCOO]- 739.38113 231.3
[M+CH3COO]- 753.39678 280.9
[M+Na-2H]- 715.35760 223.6
[M]+ 694.38238 230.3
[M]- 694.38348 230.3
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