PubChemLite - Spirolide a (C42H61NO7)

Structural Information

Molecular Formula

SMILES

CC1CCC23CCC(=C(C2/C=C(/C(CC4C(CC5(O4)CCC6(O5)C(CCC(O6)CC(=C)CCCC3=NC1)(C)O)C)O)\C)C)C7C=C(C(=O)O7)C

InChI

InChI=1S/C42H61NO7/c1-25-9-8-10-37-40(15-11-26(2)24-43-37)16-13-32(36-21-28(4)38(45)47-36)30(6)33(40)20-27(3)34(44)22-35-29(5)23-41(49-35)17-18-42(50-41)39(7,46)14-12-31(19-25)48-42/h20-21,26,29,31,33-36,44,46H,1,8-19,22-24H2,2-7H3/b27-20+

InChIKey

NLUTVFJROHNTFD-NHFJDJAPSA-N

Compound name

2-[(10E)-9,32-dihydroxy-6,10,13,20,32-pentamethyl-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]+	692.45208	253.4
[M+Na]+	714.43402	255.6
[M-H]-	690.43752	259.7
[M+NH4]+	709.47862	259.3
[M+K]+	730.40796	252.6
[M+H-H2O]+	674.44206	251.8
[M+HCOO]-	736.44300	244.5
[M+CH3COO]-	750.45865	254.0
[M+Na-2H]-	712.41947	241.2
[M]+	691.44425	245.4
[M]-	691.44535	245.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

692.45208

253.4

[M+Na]+

714.43402

255.6

[M-H]-

690.43752

259.7

[M+NH4]+

709.47862

259.3

[M+K]+

730.40796

252.6

[M+H-H2O]+

674.44206

251.8

[M+HCOO]-

736.44300

244.5

[M+CH3COO]-

750.45865

254.0

[M+Na-2H]-

712.41947

241.2

[M]+

691.44425

245.4

[M]-

691.44535

245.4

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

Spirolide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe