Niosh/tu4144000 (C24H32O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3C2=CCC4=CC(=O)CC[C@]34C)C)C(=O)C

InChI

InChI=1S/C24H32O4/c1-5-21(27)28-24(15(2)25)13-10-20-18-7-6-16-14-17(26)8-11-22(16,3)19(18)9-12-23(20,24)4/h7,14,19-20H,5-6,8-13H2,1-4H3/t19-,20-,22-,23-,24-/m0/s1

InChIKey

LKRDFNVQPIXBQD-HPGPFUFHSA-N

Compound name

[(9S,10R,13S,14S,17R)-17-acetyl-10,13-dimethyl-3-oxo-2,6,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] propanoate

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]+	385.237346	194.3
[M+Na]+	407.219288	199.8
[M-H]-	383.222794	198.5
[M+NH4]+	402.263893	216.3
[M+K]+	423.193228	195.0
[M+H-H2O]+	367.227330	188.0
[M+HCOO]-	429.228271	203.7
[M+CH3COO]-	443.243921	221.8
[M+Na-2H]-	405.204736	193.6
[M]+	384.22952142	192.4
[M]-	384.23061858	192.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.237346

194.3

[M+Na]+

407.219288

199.8

[M-H]-

383.222794

198.5

[M+NH4]+

402.263893

216.3

[M+K]+

423.193228

195.0

[M+H-H2O]+

367.227330

188.0

[M+HCOO]-

429.228271

203.7

[M+CH3COO]-

443.243921

221.8

[M+Na-2H]-

405.204736

193.6

[M]+

384.22952142

192.4

[M]-

384.23061858

192.4

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

Niosh/tu4144000

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe