PubChemLite - Zucchini factor b (C44H57NO4)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1CC=C3C2=CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)C)OC(=O)C7=CC=C(C=C7)N)C

InChI

InChI=1S/C44H57NO4/c1-39(2)34-18-17-33-32(42(34,5)21-20-36(39)49-38(47)30-13-15-31(45)16-14-30)19-22-44(7)35-27-40(3,23-24-41(35,4)25-26-43(33,44)6)28-48-37(46)29-11-9-8-10-12-29/h8-17,19,34-36H,18,20-28,45H2,1-7H3

InChIKey

VKNUHXUEPNYSDN-UHFFFAOYSA-N

Compound name

[11-(benzoyloxymethyl)-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,7,8,9,10,12,12a,13-dodecahydropicen-3-yl] 4-aminobenzoate

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]+	664.43608	260.9
[M+Na]+	686.41802	263.5
[M-H]-	662.42152	267.7
[M+NH4]+	681.46262	273.6
[M+K]+	702.39196	258.4
[M+H-H2O]+	646.42606	242.4
[M+HCOO]-	708.42700	259.6
[M+CH3COO]-	722.44265	261.9
[M+Na-2H]-	684.40347	257.2
[M]+	663.42825	255.1
[M]-	663.42935	255.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

664.43608

260.9

[M+Na]+

686.41802

263.5

[M-H]-

662.42152

267.7

[M+NH4]+

681.46262

273.6

[M+K]+

702.39196

258.4

[M+H-H2O]+

646.42606

242.4

[M+HCOO]-

708.42700

259.6

[M+CH3COO]-

722.44265

261.9

[M+Na-2H]-

684.40347

257.2

[M]+

663.42825

255.1

[M]-

663.42935

255.1

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

Zucchini factor b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe