PubChemLite - Spirolide e (C43H67NO8)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	726.49398	272.7
[M+Na]+	748.47592	269.3
[M-H]-	724.47942	281.7
[M+NH4]+	743.52052	276.1
[M+K]+	764.44986	270.0
[M+H-H2O]+	708.48396	272.8
[M+HCOO]-	770.48490	269.7
[M+CH3COO]-	784.50055	284.6
[M+Na-2H]-	746.46137	278.9
[M]+	725.48615	271.9
[M]-	725.48725	271.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

726.49398

272.7

[M+Na]+

748.47592

269.3

[M-H]-

724.47942

281.7

[M+NH4]+

743.52052

276.1

[M+K]+

764.44986

270.0

[M+H-H2O]+

708.48396

272.8

[M+HCOO]-

770.48490

269.7

[M+CH3COO]-

784.50055

284.6

[M+Na-2H]-

746.46137

278.9

[M]+

725.48615

271.9

[M]-

725.48725

271.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Spirolide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe