CID 131751032

Spirolide e

Structural Information

Molecular Formula
C43H67NO8
SMILES
CCC(/C(=C/C1C(=C(CCC1(CCC(C)CN)C(=O)CCCC(=C)CC2CCC(C3(O2)CCC4(O3)CC(CO4)C)(C)O)C5C=C(C(=O)O5)C)C)/C)O
InChI
InChI=1S/C43H67NO8/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/h22-23,28-29,33,35-37,45,48H,2,9-21,24-26,44H2,1,3-8H3/b30-22+
InChIKey
RDTLSGRUBWUGCJ-JBASAIQMSA-N
Compound name
2-[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]-4-methyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

725.4867 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 726.49398 262.6
[M+Na]+ 748.47592 261.6
[M+NH4]+ 743.52052 267.5
[M+K]+ 764.44986 259.5
[M-H]- 724.47942 267.9
[M+Na-2H]- 746.46137 261.0
[M]+ 725.48615 263.7
[M]- 725.48725 263.7
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

patents stripe