PubChemLite - Germanicol cinnamate (C39H56O2)

Structural Information

Molecular Formula

SMILES

CC1(CCC2(CCC3(C(C2=C1)CCC4C3(CCC5C4(CCC(C5(C)C)OC(=O)/C=C/C6=CC=CC=C6)C)C)C)C)C

InChI

InChI=1S/C39H56O2/c1-34(2)22-23-36(5)24-25-38(7)28(29(36)26-34)15-16-31-37(6)20-19-32(35(3,4)30(37)18-21-39(31,38)8)41-33(40)17-14-27-12-10-9-11-13-27/h9-14,17,26,28,30-32H,15-16,18-25H2,1-8H3/b17-14+

InChIKey

WWIUVLNRTOHDES-SAPNQHFASA-N

Compound name

(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) (E)-3-phenylprop-2-enoate

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]+	557.43532	238.6
[M+Na]+	579.41726	241.9
[M-H]-	555.42076	243.5
[M+NH4]+	574.46186	257.1
[M+K]+	595.39120	234.4
[M+H-H2O]+	539.42530	222.3
[M+HCOO]-	601.42624	237.1
[M+CH3COO]-	615.44189	241.4
[M+Na-2H]-	577.40271	234.8
[M]+	556.42749	230.9
[M]-	556.42859	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.43532

238.6

[M+Na]+

579.41726

241.9

[M-H]-

555.42076

243.5

[M+NH4]+

574.46186

257.1

[M+K]+

595.39120

234.4

[M+H-H2O]+

539.42530

222.3

[M+HCOO]-

601.42624

237.1

[M+CH3COO]-

615.44189

241.4

[M+Na-2H]-

577.40271

234.8

[M]+

556.42749

230.9

[M]-

556.42859

230.9

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

Germanicol cinnamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe