CID 11821080

(2s)-2-[(e,1s,10e)-10-(2-aminoethoxyimino)-1-[[(1s)-2-hydroxy-1-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2-oxo-ethyl]carbamoyl]heptadec-2-enyl]-2-hydroxy-butanedioic acid

Structural Information

Molecular Formula
C38H59N3O10
SMILES
CCCCCCC/C(=N\OCCN)/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/C38H59N3O10/c1-4-5-6-9-12-15-30(41-51-25-23-39)16-13-10-7-8-11-14-17-32(38(49,37(47)48)27-34(42)43)35(44)40-33(36(45)46)26-29-18-20-31(21-19-29)50-24-22-28(2)3/h14,17-22,32-33,49H,4-13,15-16,23-27,39H2,1-3H3,(H,40,44)(H,42,43)(H,45,46)(H,47,48)/b17-14+,41-30+/t32-,33+,38+/m1/s1
InChIKey
UDUVVVXZVRJJFY-ROZWCXNOSA-N
Compound name
(2S)-2-[(E,2S,11E)-11-(2-aminoethoxyimino)-1-[[(1S)-1-carboxy-2-[4-(3-methylbut-2-enoxy)phenyl]ethyl]amino]-1-oxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

717.42004 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 718.42732 244.4
[M+Na]+ 740.40926 254.0
[M-H]- 716.41276 252.5
[M+NH4]+ 735.45386 252.7
[M+K]+ 756.38320 251.5
[M+H-H2O]+ 700.41730 242.2
[M+HCOO]- 762.41824 234.0
[M+CH3COO]- 776.43389 285.4
[M+Na-2H]- 738.39471 231.8
[M]+ 717.41949 237.7
[M]- 717.42059 237.7
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

No patent data available for this compound.