CID 131751037

5-[4-(4-amino-3-methylbutyl)-4-[5-[(12-hydroxy-2,12-dimethyl-4,6,8-trioxadispiro[4.1.57.25]tetradecan-9-yl)methyl]hex-5-enoyl]-3-[(e)-3-hydroxy-2-methylpent-1-enyl]-2-methylcyclohexen-1-yl]-3-methyloxolan-2-one

Structural Information

Molecular Formula
C43H69NO8
SMILES
CCC(/C(=C/C1C(=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC2CCC(C3(O2)CCC4(O3)CC(CO4)C)(C)O)C5CC(C(=O)O5)C)C)/C)O
InChI
InChI=1S/C43H69NO8/c1-9-36(45)30(5)22-35-32(7)34(37-23-31(6)39(47)50-37)15-18-41(35,17-13-28(3)25-44)38(46)12-10-11-27(2)21-33-14-16-40(8,48)43(51-33)20-19-42(52-43)24-29(4)26-49-42/h22,28-29,31,33,35-37,45,48H,2,9-21,23-26,44H2,1,3-8H3/b30-22+
InChIKey
DNNVOGNTTHKDBO-JBASAIQMSA-N
Compound name
5-[4-(4-amino-3-methylbutyl)-4-[5-[(12-hydroxy-2,12-dimethyl-4,6,8-trioxadispiro[4.1.57.25]tetradecan-9-yl)methyl]hex-5-enoyl]-3-[(E)-3-hydroxy-2-methylpent-1-enyl]-2-methylcyclohexen-1-yl]-3-methyloxolan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

727.5023 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.509576 273.2
[M+Na]+ 750.491518 269.0
[M-H]- 726.495024 281.8
[M+NH4]+ 745.536123 276.6
[M+K]+ 766.465458 269.7
[M+H-H2O]+ 710.499560 273.7
[M+HCOO]- 772.500501 268.8
[M+CH3COO]- 786.516151 285.0
[M+Na-2H]- 748.476966 280.4
[M]+ 727.50175142 271.1
[M]- 727.50284858 271.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.