PubChemLite - Chembl1773903 (C40H56O6)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C(/C)\C=C\C=C(/C)\C(=O)C[C@]12[C@](O1)(C[C@H](CC2(C)C)O)C)/C=C/C=C(\C)/C=C=C3[C@](C[C@H](CC3(C)C)OC(=O)C)(C)O

InChI

InChI=1S/C40H56O6/c1-27(14-12-15-29(3)20-21-35-36(6,7)24-33(45-31(5)41)25-38(35,10)44)18-19-28(2)16-13-17-30(4)34(43)26-40-37(8,9)22-32(42)23-39(40,11)46-40/h12-20,32-33,42,44H,22-26H2,1-11H3/b14-12+,16-13+,27-18+,28-19+,29-15+,30-17+/t21?,32-,33-,38+,39+,40-/m0/s1

InChIKey

MNUMHDZZMWCBBX-JWAQYZNWSA-N

Compound name

None

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]+	633.41498	238.6
[M+Na]+	655.39692	243.2
[M+NH4]+	650.44152	245.5
[M+K]+	671.37086	233.0
[M-H]-	631.40042	243.9
[M+Na-2H]-	653.38237	242.6
[M]+	632.40715	242.0
[M]-	632.40825	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.41498

238.6

[M+Na]+

655.39692

243.2

[M+NH4]+

650.44152

245.5

[M+K]+

671.37086

233.0

[M-H]-

631.40042

243.9

[M+Na-2H]-

653.38237

242.6

[M]+

632.40715

242.0

[M]-

632.40825

242.0

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

Chembl1773903

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe