PubChemLite - Cholest-5-en-7-one, 3-hydroxy-, hydrazone, (3b,8x,9x)- (C27H46N2O)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3C2/C(=N/N)/C=C4[C@@]3(CC[C@@H](C4)O)C)C

InChI

InChI=1S/C27H46N2O/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)15-19(26)16-24(25)29-28/h16-18,20-23,25,30H,6-15,28H2,1-5H3/b29-24+/t18-,20+,21-,22+,23?,25?,26+,27-/m1/s1

InChIKey

GVYXSGWFKBPUTK-MMUJCHSSSA-N

Compound name

(3S,7Z,10R,13R,14S,17R)-7-hydrazinylidene-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol

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]+	415.36830	207.4
[M+Na]+	437.35024	208.5
[M-H]-	413.35374	209.6
[M+NH4]+	432.39484	225.8
[M+K]+	453.32418	202.4
[M+H-H2O]+	397.35828	200.7
[M+HCOO]-	459.35922	214.7
[M+CH3COO]-	473.37487	237.2
[M+Na-2H]-	435.33569	202.1
[M]+	414.36047	199.7
[M]-	414.36157	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.36830

207.4

[M+Na]+

437.35024

208.5

[M-H]-

413.35374

209.6

[M+NH4]+

432.39484

225.8

[M+K]+

453.32418

202.4

[M+H-H2O]+

397.35828

200.7

[M+HCOO]-

459.35922

214.7

[M+CH3COO]-

473.37487

237.2

[M+Na-2H]-

435.33569

202.1

[M]+

414.36047

199.7

[M]-

414.36157

199.7

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

Cholest-5-en-7-one, 3-hydroxy-, hydrazone, (3b,8x,9x)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe