CID 158098654

Brexanolone caprilcerbate

Structural Information

Molecular Formula
C48H78O12
SMILES
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CC(C)CC(=O)OCOC(=O)O[C@@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4C(=O)C)C)C
InChI
InChI=1S/C48H78O12/c1-7-9-11-13-15-17-42(50)55-30-37(31-56-43(51)18-16-14-12-10-8-2)59-45(53)28-33(3)27-44(52)57-32-58-46(54)60-36-23-25-47(5)35(29-36)19-20-38-40-22-21-39(34(4)49)48(40,6)26-24-41(38)47/h33,35-41H,7-32H2,1-6H3/t33?,35-,36+,38-,39+,40-,41-,47-,48+/m0/s1
InChIKey
UURJDSKJYJCKFM-MGZMNYTESA-N
Compound name
1-O-[[(3R,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxycarbonyloxymethyl] 5-O-[1,3-di(octanoyloxy)propan-2-yl] 3-methylpentanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

846.5493 Da
Monoisotopic Mass

12.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.55658 296.4
[M+Na]+ 869.53852 306.8
[M-H]- 845.54202 299.6
[M+NH4]+ 864.58312 316.1
[M+K]+ 885.51246 305.8
[M+H-H2O]+ 829.54656 304.3
[M+HCOO]- 891.54750 305.0
[M+CH3COO]- 905.56315 304.2
[M+Na-2H]- 867.52397 281.2
[M]+ 846.54875 299.8
[M]- 846.54985 299.8
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

patents stripe