PubChemLite - Tubiferaoctanolide (C29H44O2)

Structural Information

Molecular Formula

SMILES

C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCC(=O)OC5=C)C)C

InChI

InChI=1S/C29H44O2/c1-19(2)8-7-9-20(3)22-12-14-27(6)24-11-10-23-21(4)31-25(30)13-15-28(23)18-29(24,28)17-16-26(22,27)5/h8,20,22-24H,4,7,9-18H2,1-3,5-6H3/t20-,22-,23+,24+,26-,27+,28-,29+/m1/s1

InChIKey

VFAMPHJYZBUSOU-YAYWIXMOSA-N

Compound name

(1S,3R,9R,12S,13S,16R,17R)-13,17-dimethyl-16-[(2R)-6-methylhept-5-en-2-yl]-8-methylidene-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-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]+	425.34142	199.0
[M+Na]+	447.32336	202.4
[M-H]-	423.32686	205.9
[M+NH4]+	442.36796	213.8
[M+K]+	463.29730	199.3
[M+H-H2O]+	407.33140	193.9
[M+HCOO]-	469.33234	201.4
[M+CH3COO]-	483.34799	205.0
[M+Na-2H]-	445.30881	195.8
[M]+	424.33359	195.0
[M]-	424.33469	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.34142

199.0

[M+Na]+

447.32336

202.4

[M-H]-

423.32686

205.9

[M+NH4]+

442.36796

213.8

[M+K]+

463.29730

199.3

[M+H-H2O]+

407.33140

193.9

[M+HCOO]-

469.33234

201.4

[M+CH3COO]-

483.34799

205.0

[M+Na-2H]-

445.30881

195.8

[M]+

424.33359

195.0

[M]-

424.33469

195.0

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

Tubiferaoctanolide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe