PubChemLite - Spirolide c (C43H63NO7)

Structural Information

Molecular Formula

SMILES

CC1CC23CCC(=C(C2/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NCC1C)(C)O)C)O)\C)C)C7C=C(C(=O)O7)C

InChI

InChI=1S/C43H63NO7/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/h19-20,28-30,32,34-37,45,47H,1,9-18,21-24H2,2-8H3/b26-19+

InChIKey

BDNZANPABAQRBQ-LGUFXXKBSA-N

Compound name

2-[(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]-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]+	706.46773	257.5
[M+Na]+	728.44967	259.9
[M-H]-	704.45317	263.8
[M+NH4]+	723.49427	263.0
[M+K]+	744.42361	256.9
[M+H-H2O]+	688.45771	256.2
[M+HCOO]-	750.45865	248.1
[M+CH3COO]-	764.47430	257.8
[M+Na-2H]-	726.43512	244.5
[M]+	705.45990	250.0
[M]-	705.46100	250.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.46773

257.5

[M+Na]+

728.44967

259.9

[M-H]-

704.45317

263.8

[M+NH4]+

723.49427

263.0

[M+K]+

744.42361

256.9

[M+H-H2O]+

688.45771

256.2

[M+HCOO]-

750.45865

248.1

[M+CH3COO]-

764.47430

257.8

[M+Na-2H]-

726.43512

244.5

[M]+

705.45990

250.0

[M]-

705.46100

250.0

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

Spirolide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe