PubChemLite - Debenzoylzucchini factor b (C37H53NO3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C37H53NO3/c1-32(2)28-13-12-27-26(35(28,5)16-15-30(32)41-31(40)24-8-10-25(38)11-9-24)14-17-37(7)29-22-33(3,23-39)18-19-34(29,4)20-21-36(27,37)6/h8-12,14,28-30,39H,13,15-23,38H2,1-7H3

InChIKey

ZWMUXUKAKHYXMZ-UHFFFAOYSA-N

Compound name

[11-(hydroxymethyl)-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]+	560.40978	237.2
[M+Na]+	582.39172	241.9
[M-H]-	558.39522	241.3
[M+NH4]+	577.43632	255.0
[M+K]+	598.36566	235.7
[M+H-H2O]+	542.39976	223.1
[M+HCOO]-	604.40070	236.7
[M+CH3COO]-	618.41635	240.4
[M+Na-2H]-	580.37717	235.7
[M]+	559.40195	230.8
[M]-	559.40305	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.40978

237.2

[M+Na]+

582.39172

241.9

[M-H]-

558.39522

241.3

[M+NH4]+

577.43632

255.0

[M+K]+

598.36566

235.7

[M+H-H2O]+

542.39976

223.1

[M+HCOO]-

604.40070

236.7

[M+CH3COO]-

618.41635

240.4

[M+Na-2H]-

580.37717

235.7

[M]+

559.40195

230.8

[M]-

559.40305

230.8

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

Debenzoylzucchini factor b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe