PubChemLite - 7-propyl spirolactone (C25H36O3)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

InChI

InChI=1S/C25H36O3/c1-15(2)18-14-16-13-17(26)5-9-23(16,3)19-6-10-24(4)20(22(18)19)7-11-25(24)12-8-21(27)28-25/h13,15,18-20,22H,5-12,14H2,1-4H3/t18-,19-,20-,22+,23-,24-,25+/m0/s1

InChIKey

GIMMPTDKHYFNQT-BTRFTSHOSA-N

Compound name

(7S,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-7-propan-2-ylspiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,5'-oxolane]-2',3-dione

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]+	385.27373	197.0
[M+Na]+	407.25567	202.3
[M-H]-	383.25917	203.7
[M+NH4]+	402.30027	219.8
[M+K]+	423.22961	196.8
[M+H-H2O]+	367.26371	191.0
[M+HCOO]-	429.26465	203.5
[M+CH3COO]-	443.28030	205.2
[M+Na-2H]-	405.24112	193.0
[M]+	384.26590	190.9
[M]-	384.26700	190.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.27373

197.0

[M+Na]+

407.25567

202.3

[M-H]-

383.25917

203.7

[M+NH4]+

402.30027

219.8

[M+K]+

423.22961

196.8

[M+H-H2O]+

367.26371

191.0

[M+HCOO]-

429.26465

203.5

[M+CH3COO]-

443.28030

205.2

[M+Na-2H]-

405.24112

193.0

[M]+

384.26590

190.9

[M]-

384.26700

190.9

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

7-propyl spirolactone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe