CID 38912

Estrone, p-nitrobenzoate

Structural Information

Molecular Formula
C25H25NO5
SMILES
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC(=O)C5=CC=C(C=C5)[N+](=O)[O-]
InChI
InChI=1S/C25H25NO5/c1-25-13-12-20-19-9-7-18(31-24(28)15-2-5-17(6-3-15)26(29)30)14-16(19)4-8-21(20)22(25)10-11-23(25)27/h2-3,5-7,9,14,20-22H,4,8,10-13H2,1H3
InChIKey
HSVAEISJKGHUGC-UHFFFAOYSA-N
Compound name
(13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.17328 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.18056 199.8
[M+Na]+ 442.16250 202.7
[M-H]- 418.16600 207.2
[M+NH4]+ 437.20710 214.5
[M+K]+ 458.13644 193.7
[M+H-H2O]+ 402.17054 195.2
[M+HCOO]- 464.17148 213.0
[M+CH3COO]- 478.18713 221.6
[M+Na-2H]- 440.14795 201.5
[M]+ 419.17273 195.0
[M]- 419.17383 195.0
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.