CID 5277646

Chembl2364887

Structural Information

Molecular Formula
C34H52N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCCCN)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C34H52N2O10/c1-2-3-4-7-10-14-26(37)15-11-8-5-6-9-12-16-28(34(45,33(43)44)24-30(38)39)31(40)36-29(32(41)42)23-25-17-19-27(20-18-25)46-22-13-21-35/h12,16-20,28-29,45H,2-11,13-15,21-24,35H2,1H3,(H,36,40)(H,38,39)(H,41,42)(H,43,44)/b16-12+/t28-,29+,34+/m1/s1
InChIKey
PPTZBUIYDIKKCY-HHHFPOOKSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-2-[4-(3-aminopropoxy)phenyl]-1-carboxyethyl]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

648.3622 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.36948 229.9
[M+Na]+ 671.35142 237.1
[M-H]- 647.35492 234.7
[M+NH4]+ 666.39602 235.1
[M+K]+ 687.32536 234.0
[M+H-H2O]+ 631.35946 227.3
[M+HCOO]- 693.36040 222.8
[M+CH3COO]- 707.37605 268.3
[M+Na-2H]- 669.33687 217.2
[M]+ 648.36165 223.7
[M]- 648.36275 223.7
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