PubChemLite - Spirolide d (C43H65NO7)

Structural Information

Molecular Formula

SMILES

CC1CC(OC1=O)C2=C(C3/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC7=NCC(C(CC37CC2)C)C)(C)O)C)O)\C)C

InChI

InChI=1S/C43H65NO7/c1-25-10-9-11-38-41(22-28(4)30(6)24-44-38)15-13-33(37-20-27(3)39(46)48-37)31(7)34(41)19-26(2)35(45)21-36-29(5)23-42(50-36)16-17-43(51-42)40(8,47)14-12-32(18-25)49-43/h19,27-30,32,34-37,45,47H,1,9-18,20-24H2,2-8H3/b26-19+

InChIKey

DCBUZOVCNASVLD-LGUFXXKBSA-N

Compound name

5-[(10E)-9,32-dihydroxy-6,10,13,19,20,32-hexamethyl-27-methylidene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,22-trien-14-yl]-3-methyloxolan-2-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]+	708.48338	258.0
[M+Na]+	730.46532	259.5
[M-H]-	706.46882	263.7
[M+NH4]+	725.50992	263.3
[M+K]+	746.43926	256.3
[M+H-H2O]+	690.47336	256.7
[M+HCOO]-	752.47430	247.3
[M+CH3COO]-	766.48995	257.8
[M+Na-2H]-	728.45077	244.3
[M]+	707.47555	249.2
[M]-	707.47665	249.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.48338

258.0

[M+Na]+

730.46532

259.5

[M-H]-

706.46882

263.7

[M+NH4]+

725.50992

263.3

[M+K]+

746.43926

256.3

[M+H-H2O]+

690.47336

256.7

[M+HCOO]-

752.47430

247.3

[M+CH3COO]-

766.48995

257.8

[M+Na-2H]-

728.45077

244.3

[M]+

707.47555

249.2

[M]-

707.47665

249.2

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

Spirolide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe