PubChemLite - Lankacyclinol a (C26H37NO6)

Structural Information

Molecular Formula

SMILES

CC1C(/C=C(\C=C/C(C/C=C(\C=C/C(C/C=C(\C1=O)/C)OC(=O)C)/C)O)/C)NC(=O)C(C)O

InChI

InChI=1S/C26H37NO6/c1-16-7-11-22(30)12-8-17(2)15-24(27-26(32)20(5)28)19(4)25(31)18(3)10-14-23(13-9-16)33-21(6)29/h7-10,12-13,15,19-20,22-24,28,30H,11,14H2,1-6H3,(H,27,32)/b12-8-,13-9-,16-7-,17-15-,18-10-

InChIKey

CHSNOFZXJPAESZ-LYAMDJHESA-N

Compound name

[(2Z,4Z,8Z,10Z,15Z)-7-hydroxy-12-(2-hydroxypropanoylamino)-4,10,13,15-tetramethyl-14-oxocycloheptadeca-2,4,8,10,15-pentaen-1-yl] acetate

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]+	460.26938	209.3
[M+Na]+	482.25132	213.3
[M-H]-	458.25482	210.1
[M+NH4]+	477.29592	214.0
[M+K]+	498.22526	211.4
[M+H-H2O]+	442.25936	206.3
[M+HCOO]-	504.26030	222.9
[M+CH3COO]-	518.27595	229.1
[M+Na-2H]-	480.23677	200.7
[M]+	459.26155	206.7
[M]-	459.26265	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.26938

209.3

[M+Na]+

482.25132

213.3

[M-H]-

458.25482

210.1

[M+NH4]+

477.29592

214.0

[M+K]+

498.22526

211.4

[M+H-H2O]+

442.25936

206.3

[M+HCOO]-

504.26030

222.9

[M+CH3COO]-

518.27595

229.1

[M+Na-2H]-

480.23677

200.7

[M]+

459.26155

206.7

[M]-

459.26265

206.7

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

Lankacyclinol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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