CID 5277618

Schembl14190624

Structural Information

Molecular Formula
C38H51NO11
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=C(C=C2)OC)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C38H51NO11/c1-3-4-5-8-11-14-28(40)15-12-9-6-7-10-13-16-32(38(48,37(46)47)26-34(41)42)35(43)39-33(36(44)45)25-27-17-19-30(20-18-27)50-31-23-21-29(49-2)22-24-31/h13,16-24,32-33,48H,3-12,14-15,25-26H2,1-2H3,(H,39,43)(H,41,42)(H,44,45)(H,46,47)/b16-13+/t32-,33+,38+/m1/s1
InChIKey
JNUXLKKDAGMIAW-GNDMAWBBSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(4-methoxyphenoxy)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

697.3462 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.35348 232.3
[M+Na]+ 720.33542 240.0
[M-H]- 696.33892 236.4
[M+NH4]+ 715.38002 240.8
[M+K]+ 736.30936 236.0
[M+H-H2O]+ 680.34346 232.6
[M+HCOO]- 742.34440 232.3
[M+CH3COO]- 756.36005 274.2
[M+Na-2H]- 718.32087 220.2
[M]+ 697.34565 230.2
[M]- 697.34675 230.2
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