PubChemLite - (C40H56O4)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(\C)/C=C/C(=O)[C@@]2(C[C@H](CC2(C)C)O)C

InChI

InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-35-37(5,6)25-33(41)28-40(35,10)44)15-11-12-16-30(2)18-14-20-32(4)22-24-36(43)39(9)27-34(42)26-38(39,7)8/h11-22,24,33-34,41-42,44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,29-15+,30-16+,31-19+,32-20+/t23?,33-,34-,39-,40+/m0/s1

InChIKey

CHUCTZTVUGPRQU-YHHVKFGRSA-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]+	601.42513	238.2
[M+Na]+	623.40707	238.5
[M-H]-	599.41057	237.2
[M+NH4]+	618.45167	249.1
[M+K]+	639.38101	228.7
[M+H-H2O]+	583.41511	237.8
[M+HCOO]-	645.41605	241.2
[M+CH3COO]-	659.43170	255.5
[M+Na-2H]-	621.39252	224.9
[M]+	600.41730	233.2
[M]-	600.41840	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

601.42513

238.2

[M+Na]+

623.40707

238.5

[M-H]-

599.41057

237.2

[M+NH4]+

618.45167

249.1

[M+K]+

639.38101

228.7

[M+H-H2O]+

583.41511

237.8

[M+HCOO]-

645.41605

241.2

[M+CH3COO]-

659.43170

255.5

[M+Na-2H]-

621.39252

224.9

[M]+

600.41730

233.2

[M]-

600.41840

233.2

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe