CID 24843105

Niosh/tu4144000

Structural Information

Molecular Formula
C24H32O4
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

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.23007 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.23735 194.3
[M+Na]+ 407.21929 199.8
[M-H]- 383.22279 198.5
[M+NH4]+ 402.26389 216.3
[M+K]+ 423.19323 195.0
[M+H-H2O]+ 367.22733 188.0
[M+HCOO]- 429.22827 203.7
[M+CH3COO]- 443.24392 221.8
[M+Na-2H]- 405.20474 193.6
[M]+ 384.22952 192.4
[M]- 384.23062 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.