PubChemLite - 1-norokadaone (C43H66O11)

Structural Information

Molecular Formula

SMILES

CC1CCC2(CCCCO2)OC1C(C)CC(C3C(=C)C(C4C(O3)CCC5(O4)CCC(O5)/C=C/C(C)C6CC(=CC7(O6)C(CCC(O7)CC(=O)C)O)C)O)O

InChI

InChI=1S/C43H66O11/c1-25-21-35(52-43(24-25)36(46)12-11-32(51-43)23-29(5)44)26(2)9-10-31-14-18-42(50-31)19-15-34-40(54-42)37(47)30(6)39(49-34)33(45)22-28(4)38-27(3)13-17-41(53-38)16-7-8-20-48-41/h9-10,24,26-28,31-40,45-47H,6-8,11-23H2,1-5H3/b10-9+

InChIKey

NJOGICJCSWVJKS-MDZDMXLPSA-N

Compound name

1-[11-hydroxy-2-[(E)-4-[4-hydroxy-2-[1-hydroxy-3-(3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl)butyl]-3-methylidenespiro[4a,7,8,8a-tetrahydro-4H-pyrano[3,2-b]pyran-6,5'-oxolane]-2'-yl]but-3-en-2-yl]-4-methyl-1,7-dioxaspiro[5.5]undec-4-en-8-yl]propan-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]+	759.46778	280.8
[M+Na]+	781.44972	277.2
[M-H]-	757.45322	277.7
[M+NH4]+	776.49432	280.7
[M+K]+	797.42366	280.1
[M+H-H2O]+	741.45776	276.2
[M+HCOO]-	803.45870	281.6
[M+CH3COO]-	817.47435	284.5
[M+Na-2H]-	779.43517	304.9
[M]+	758.45995	290.6
[M]-	758.46105	290.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

759.46778

280.8

[M+Na]+

781.44972

277.2

[M-H]-

757.45322

277.7

[M+NH4]+

776.49432

280.7

[M+K]+

797.42366

280.1

[M+H-H2O]+

741.45776

276.2

[M+HCOO]-

803.45870

281.6

[M+CH3COO]-

817.47435

284.5

[M+Na-2H]-

779.43517

304.9

[M]+

758.45995

290.6

[M]-

758.46105

290.6

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

1-norokadaone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe