PubChemLite - Cholest-4-ene-3,7-dione, dihydrazone, (8x,9x)- (C27H46N4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2/C(=N/N)/CC4=C/C(=N/N)/CC[C@]34C)C

InChI

InChI=1S/C27H46N4/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(30-28)15-19(26)16-24(25)31-29/h15,17-18,21-23,25H,6-14,16,28-29H2,1-5H3/b30-20+,31-24+/t18-,21-,22+,23?,25?,26+,27-/m1/s1

InChIKey

UZTSTTQWKSJVQH-SAYQFMGOSA-N

Compound name

(E)-[(3E,10R,13R,14S,17R)-3-hydrazinylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,6,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-7-ylidene]hydrazine

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]+	427.37953	206.3
[M+Na]+	449.36147	207.0
[M-H]-	425.36497	210.4
[M+NH4]+	444.40607	224.5
[M+K]+	465.33541	201.6
[M+H-H2O]+	409.36951	198.7
[M+HCOO]-	471.37045	218.1
[M+CH3COO]-	485.38610	248.1
[M+Na-2H]-	447.34692	202.3
[M]+	426.37170	197.8
[M]-	426.37280	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.37953

206.3

[M+Na]+

449.36147

207.0

[M-H]-

425.36497

210.4

[M+NH4]+

444.40607

224.5

[M+K]+

465.33541

201.6

[M+H-H2O]+

409.36951

198.7

[M+HCOO]-

471.37045

218.1

[M+CH3COO]-

485.38610

248.1

[M+Na-2H]-

447.34692

202.3

[M]+

426.37170

197.8

[M]-

426.37280

197.8

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

Cholest-4-ene-3,7-dione, dihydrazone, (8x,9x)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe