CID 54682463

18172-33-3

Structural Information

Molecular Formula
C20H20N2O3
SMILES
CC(=O)C1=C([C@@H]2[C@@H]3[C@@H](CC4=C5C3=CNC5=CC=C4)C(N2C1=O)(C)C)O
InChI
InChI=1S/C20H20N2O3/c1-9(23)14-18(24)17-16-11-8-21-13-6-4-5-10(15(11)13)7-12(16)20(2,3)22(17)19(14)25/h4-6,8,12,16-17,21,24H,7H2,1-3H3/t12-,16+,17+/m1/s1
InChIKey
SZINUGQCTHLQAZ-DQYPLSBCSA-N
Compound name
(2R,3S,9R)-5-acetyl-4-hydroxy-8,8-dimethyl-7,16-diazapentacyclo[9.6.1.02,9.03,7.015,18]octadeca-1(17),4,11(18),12,14-pentaen-6-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1125
References

1177
Patents

336.1474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.15468 180.8
[M+Na]+ 359.13662 192.0
[M-H]- 335.14012 184.1
[M+NH4]+ 354.18122 202.8
[M+K]+ 375.11056 185.3
[M+H-H2O]+ 319.14466 176.2
[M+HCOO]- 381.14560 194.2
[M+CH3COO]- 395.16125 191.6
[M+Na-2H]- 357.12207 178.9
[M]+ 336.14685 183.9
[M]- 336.14795 183.9
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.