CID 11821081

Schembl10082603

Structural Information

Molecular Formula
C37H56N2O10
SMILES
CCCCCCC/C(=N\OC)/CCCCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OCC=C(C)C)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H56N2O10/c1-5-6-7-10-13-16-29(39-48-4)17-14-11-8-9-12-15-18-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-28-19-21-30(22-20-28)49-24-23-27(2)3/h15,18-23,31-32,47H,5-14,16-17,24-26H2,1-4H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b18-15+,39-29+/t31-,32+,37+/m1/s1
InChIKey
UNIQRPBBFNFYGZ-PMSZTSJHSA-N
Compound name
(2S)-2-[(E,2S,11E)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-11-methoxyimino-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

688.3935 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.40078 244.1
[M+Na]+ 711.38272 253.1
[M-H]- 687.38622 251.2
[M+NH4]+ 706.42732 254.6
[M+K]+ 727.35666 251.5
[M+H-H2O]+ 671.39076 243.5
[M+HCOO]- 733.39170 236.8
[M+CH3COO]- 747.40735 277.4
[M+Na-2H]- 709.36817 232.0
[M]+ 688.39295 240.5
[M]- 688.39405 240.5
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