CID 6480380

Schembl14190640

Structural Information

Molecular Formula
C38H52N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N(C)C2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H52N2O9/c1-3-4-5-8-14-19-31(41)20-15-9-6-7-10-16-21-32(38(49,37(47)48)27-34(42)43)35(44)39-33(36(45)46)26-28-22-24-30(25-23-28)40(2)29-17-12-11-13-18-29/h11-13,16-18,21-25,32-33,49H,3-10,14-15,19-20,26-27H2,1-2H3,(H,39,44)(H,42,43)(H,45,46)(H,47,48)/b21-16+/t32-,33+,38+/m1/s1
InChIKey
QCBLZSFBJHOMMO-KVPBWTPSSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(N-methylanilino)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

680.3673 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.37458 230.0
[M+Na]+ 703.35652 241.4
[M-H]- 679.36002 236.5
[M+NH4]+ 698.40112 239.8
[M+K]+ 719.33046 236.7
[M+H-H2O]+ 663.36456 231.1
[M+HCOO]- 725.36550 227.4
[M+CH3COO]- 739.38115 276.8
[M+Na-2H]- 701.34197 219.9
[M]+ 680.36675 226.1
[M]- 680.36785 226.1
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