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]+ 728.50958 273.2
[M+Na]+ 750.49152 269.0
[M-H]- 726.49502 281.8
[M+NH4]+ 745.53612 276.6
[M+K]+ 766.46546 269.7
[M+H-H2O]+ 710.49956 273.7
[M+HCOO]- 772.50050 268.8
[M+CH3COO]- 786.51615 285.0
[M+Na-2H]- 748.47697 280.4
[M]+ 727.50175 271.1
[M]- 727.50285 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.