PubChemLite - Nk 154183a (C41H70O13)

Structural Information

Molecular Formula

SMILES

CCC(CC1CCCC2(O1)CC3C(C(O2)CC4(C(CC(O4)(C)C)/C=C/CCCCCC(C(C(C(C(C(C(/C=C/C(=O)O3)(C)O)O)C)O)O)O)(C)O)O)C)O

InChI

InChI=1S/C41H70O13/c1-8-28(42)21-29-16-14-19-40(52-29)23-30-25(2)31(53-40)24-41(50)27(22-37(4,5)54-41)15-12-10-9-11-13-18-38(6,48)36(47)34(45)33(44)26(3)35(46)39(7,49)20-17-32(43)51-30/h12,15,17,20,25-31,33-36,42,44-50H,8-11,13-14,16,18-19,21-24H2,1-7H3/b15-12+,20-17+

InChIKey

ZACXIZMUUXGJHL-QTBZMJKBSA-N

Compound name

(8E,22E)-3,15,16,17,18,20,21-heptahydroxy-6'-(2-hydroxybutyl)-5,5,15,19,21,30-hexamethylspiro[4,25,29-trioxatricyclo[24.3.1.03,7]triaconta-8,22-diene-28,2'-oxane]-24-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]+	771.48888	265.9
[M+Na]+	793.47082	262.9
[M+NH4]+	788.51542	263.9
[M+K]+	809.44476	269.3
[M-H]-	769.47432	257.4
[M+Na-2H]-	791.45627	276.5
[M]+	770.48105	262.4
[M]-	770.48215	262.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

771.48888

265.9

[M+Na]+

793.47082

262.9

[M+NH4]+

788.51542

263.9

[M+K]+

809.44476

269.3

[M-H]-

769.47432

257.4

[M+Na-2H]-

791.45627

276.5

[M]+

770.48105

262.4

[M]-

770.48215

262.4

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

Nk 154183a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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