PubChemLite - 18625-33-7 (C40H52N2O4)

Structural Information

Molecular Formula

SMILES

CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=NNC(=O)C(C5=CC=CC=C5)(C6=CC=CC=C6)O)CC[C@]34C)C

InChI

InChI=1S/C40H52N2O4/c1-4-5-6-13-18-36(43)46-35-22-21-33-32-20-19-30-27-31(23-25-38(30,2)34(32)24-26-39(33,35)3)41-42-37(44)40(45,28-14-9-7-10-15-28)29-16-11-8-12-17-29/h7-12,14-17,27,32-35,45H,4-6,13,18-26H2,1-3H3,(H,42,44)/t32-,33-,34-,35-,38-,39-/m0/s1

InChIKey

PTVXYACXDYZNID-JKXGKYMWSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-3-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] heptanoate

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]+	625.39998	252.8
[M+Na]+	647.38192	249.4
[M-H]-	623.38542	259.5
[M+NH4]+	642.42652	260.3
[M+K]+	663.35586	243.6
[M+H-H2O]+	607.38996	240.9
[M+HCOO]-	669.39090	257.9
[M+CH3COO]-	683.40655	269.8
[M+Na-2H]-	645.36737	249.3
[M]+	624.39215	246.8
[M]-	624.39325	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

625.39998

252.8

[M+Na]+

647.38192

249.4

[M-H]-

623.38542

259.5

[M+NH4]+

642.42652

260.3

[M+K]+

663.35586

243.6

[M+H-H2O]+

607.38996

240.9

[M+HCOO]-

669.39090

257.9

[M+CH3COO]-

683.40655

269.8

[M+Na-2H]-

645.36737

249.3

[M]+

624.39215

246.8

[M]-

624.39325

246.8

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

18625-33-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe