PubChemLite - Sambuculin a (C46H80O2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C3CCC4C5C(CCC5(CCC4(C3(CCC2C1(C)C)C)C)C)C(=C)C)C

InChI

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3

InChIKey

BWXDHBQGBNPJMN-UHFFFAOYSA-N

Compound name

(3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl) hexadecanoate

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]+	665.62312	271.8
[M+Na]+	687.60506	268.8
[M-H]-	663.60856	270.7
[M+NH4]+	682.64966	286.3
[M+K]+	703.57900	259.4
[M+H-H2O]+	647.61310	261.4
[M+HCOO]-	709.61404	265.9
[M+CH3COO]-	723.62969	280.0
[M+Na-2H]-	685.59051	259.3
[M]+	664.61529	268.0
[M]-	664.61639	268.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

665.62312

271.8

[M+Na]+

687.60506

268.8

[M-H]-

663.60856

270.7

[M+NH4]+

682.64966

286.3

[M+K]+

703.57900

259.4

[M+H-H2O]+

647.61310

261.4

[M+HCOO]-

709.61404

265.9

[M+CH3COO]-

723.62969

280.0

[M+Na-2H]-

685.59051

259.3

[M]+

664.61529

268.0

[M]-

664.61639

268.0

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

Sambuculin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe