CID 5278633

Schembl6748290

Structural Information

Molecular Formula
C33H46N2O9
SMILES
CCCCCCCC(=O)CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C33H46N2O9/c1-2-3-4-7-10-15-24(36)16-11-8-5-6-9-12-18-26(33(44,32(42)43)21-29(37)38)30(39)35-28(31(40)41)20-23-22-34-27-19-14-13-17-25(23)27/h12-14,17-19,22,26,28,34,44H,2-11,15-16,20-21H2,1H3,(H,35,39)(H,37,38)(H,40,41)(H,42,43)/b18-12+/t26-,28+,33+/m1/s1
InChIKey
KXOCQGQADUMFQO-ZOSAGTDQSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-1,11-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

614.3203 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.32758 248.7
[M+Na]+ 637.30952 228.8
[M-H]- 613.31302 221.9
[M+NH4]+ 632.35412 223.9
[M+K]+ 653.28346 240.6
[M+H-H2O]+ 597.31756 240.7
[M+HCOO]- 659.31850 216.6
[M+CH3COO]- 673.33415 256.3
[M+Na-2H]- 635.29497 239.8
[M]+ 614.31975 214.6
[M]- 614.32085 214.6
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