CID 5277671

Schembl14190682

Structural Information

Molecular Formula
C39H58N2O10
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC#CCN(CC)CC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C39H58N2O10/c1-4-7-8-11-14-19-31(42)20-15-12-9-10-13-16-21-33(39(50,38(48)49)29-35(43)44)36(45)40-34(37(46)47)28-30-22-24-32(25-23-30)51-27-18-17-26-41(5-2)6-3/h16,21-25,33-34,50H,4-15,19-20,26-29H2,1-3H3,(H,40,45)(H,43,44)(H,46,47)(H,48,49)/b21-16+/t33-,34+,39+/m1/s1
InChIKey
UKHAETFWOMGUNY-HBUFDEBTSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-[4-(diethylamino)but-2-ynoxy]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

714.4091 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 715.41638 265.9
[M+Na]+ 737.39832 273.4
[M-H]- 713.40182 271.1
[M+NH4]+ 732.44292 275.0
[M+K]+ 753.37226 272.7
[M+H-H2O]+ 697.40636 265.0
[M+HCOO]- 759.40730 258.3
[M+CH3COO]- 773.42295 279.1
[M+Na-2H]- 735.38377 253.9
[M]+ 714.40855 262.7
[M]- 714.40965 262.7
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