PubChemLite - 7-epizucchini factor a (C44H59NO5)

Structural Information

Molecular Formula

SMILES

CC1(C(CCC2(C1CC(C3=C2CCC4(C3(CCC5(C4CC(CC5)(C)COC(=O)C6=CC=CC=C6)C)C)C)O)C)OC(=O)C7=CC=C(C=C7)N)C

InChI

InChI=1S/C44H59NO5/c1-39(2)33-25-32(46)36-31(42(33,5)19-18-35(39)50-38(48)29-13-15-30(45)16-14-29)17-20-43(6)34-26-40(3,21-22-41(34,4)23-24-44(36,43)7)27-49-37(47)28-11-9-8-10-12-28/h8-16,32-35,46H,17-27,45H2,1-7H3

InChIKey

PRAFKBSUIBLSSV-UHFFFAOYSA-N

Compound name

[11-(benzoyloxymethyl)-6-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,13,14-tetradecahydropicen-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]+	682.44661	263.3
[M+Na]+	704.42855	265.2
[M-H]-	680.43205	268.5
[M+NH4]+	699.47315	274.8
[M+K]+	720.40249	260.9
[M+H-H2O]+	664.43659	246.3
[M+HCOO]-	726.43753	259.2
[M+CH3COO]-	740.45318	263.5
[M+Na-2H]-	702.41400	258.9
[M]+	681.43878	256.8
[M]-	681.43988	256.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.44661

263.3

[M+Na]+

704.42855

265.2

[M-H]-

680.43205

268.5

[M+NH4]+

699.47315

274.8

[M+K]+

720.40249

260.9

[M+H-H2O]+

664.43659

246.3

[M+HCOO]-

726.43753

259.2

[M+CH3COO]-

740.45318

263.5

[M+Na-2H]-

702.41400

258.9

[M]+

681.43878

256.8

[M]-

681.43988

256.8

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

7-epizucchini factor a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe