CID 5277663

Schembl14190671

Structural Information

Molecular Formula
C36H55NO11
SMILES
CC(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCCCCCOC)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C36H55NO11/c1-26(2)21-23-48-29-19-17-27(18-20-29)24-31(34(42)43)37-33(41)30(36(46,35(44)45)25-32(39)40)16-12-7-5-4-6-10-14-28(38)15-11-8-9-13-22-47-3/h12,16-20,26,30-31,46H,4-11,13-15,21-25H2,1-3H3,(H,37,41)(H,39,40)(H,42,43)(H,44,45)/b16-12+/t30-,31+,36+/m1/s1
InChIKey
QDOUMJJMYUHACH-QLPVJLNQSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-17-methoxy-1,11-dioxoheptadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

677.3775 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 678.38478 241.1
[M+Na]+ 700.36672 247.1
[M-H]- 676.37022 245.6
[M+NH4]+ 695.41132 250.6
[M+K]+ 716.34066 246.5
[M+H-H2O]+ 660.37476 240.4
[M+HCOO]- 722.37570 233.5
[M+CH3COO]- 736.39135 271.1
[M+Na-2H]- 698.35217 228.0
[M]+ 677.37695 239.3
[M]- 677.37805 239.3
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