Methyl (7r,10s,13s,17r)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate (C24H30O5)

Structural Information

Molecular Formula

SMILES

C[C@]12CCC(=O)C=C1C[C@H](C3C2=CC[C@]4(C3CC[C@@]45CCC(=O)O5)C)C(=O)OC

InChI

InChI=1S/C24H30O5/c1-22-8-4-15(25)12-14(22)13-16(21(27)28-3)20-17(22)5-9-23(2)18(20)6-10-24(23)11-7-19(26)29-24/h5,12,16,18,20H,4,6-11,13H2,1-3H3/t16-,18?,20?,22+,23+,24-/m1/s1

InChIKey

GWEKWJOSBYDYDP-CQPWOFQESA-N

Compound name

methyl (7R,10S,13S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

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]+	399.216596	195.5
[M+Na]+	421.198538	202.1
[M-H]-	397.202044	203.0
[M+NH4]+	416.243143	217.7
[M+K]+	437.172478	197.8
[M+H-H2O]+	381.206580	189.9
[M+HCOO]-	443.207521	204.4
[M+CH3COO]-	457.223171	204.5
[M+Na-2H]-	419.183986	194.1
[M]+	398.20877142	193.0
[M]-	398.20986858	193.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

399.216596

195.5

[M+Na]+

421.198538

202.1

[M-H]-

397.202044

203.0

[M+NH4]+

416.243143

217.7

[M+K]+

437.172478

197.8

[M+H-H2O]+

381.206580

189.9

[M+HCOO]-

443.207521

204.4

[M+CH3COO]-

457.223171

204.5

[M+Na-2H]-

419.183986

194.1

[M]+

398.20877142

193.0

[M]-

398.20986858

193.0

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

Methyl (7r,10s,13s,17r)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,12,14,15,16-octahydro-1h-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-carboxylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe