PubChemLite - 3-carboxamido-1,3,5(10)-estratrien-17(r)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran (C25H33NO3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@]24CCC(C(=O)O4)(C)C)CCC5=C3C=CC(=C5)C(=O)N

InChI

InChI=1S/C25H33NO3/c1-23(2)12-13-25(29-22(23)28)11-9-20-19-7-4-15-14-16(21(26)27)5-6-17(15)18(19)8-10-24(20,25)3/h5-6,14,18-20H,4,7-13H2,1-3H3,(H2,26,27)/t18-,19-,20+,24+,25-/m1/s1

InChIKey

YVAJWBACBRSVPR-NDUHRLLKSA-N

Compound name

(8R,9S,13S,14S,17R)-5',5',13-trimethyl-6'-oxospiro[7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17,2'-oxane]-3-carboxamide

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]+	396.25331	196.7
[M+Na]+	418.23525	202.2
[M-H]-	394.23875	203.0
[M+NH4]+	413.27985	216.6
[M+K]+	434.20919	197.1
[M+H-H2O]+	378.24329	188.4
[M+HCOO]-	440.24423	204.1
[M+CH3COO]-	454.25988	204.4
[M+Na-2H]-	416.22070	196.2
[M]+	395.24548	189.8
[M]-	395.24658	189.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

396.25331

196.7

[M+Na]+

418.23525

202.2

[M-H]-

394.23875

203.0

[M+NH4]+

413.27985

216.6

[M+K]+

434.20919

197.1

[M+H-H2O]+

378.24329

188.4

[M+HCOO]-

440.24423

204.1

[M+CH3COO]-

454.25988

204.4

[M+Na-2H]-

416.22070

196.2

[M]+

395.24548

189.8

[M]-

395.24658

189.8

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

3-carboxamido-1,3,5(10)-estratrien-17(r)-spiro-2'(5',5'-dimethyl-6'oxo)tetrahydropyran

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe