CID 3045115

58323-10-7

Structural Information

Molecular Formula
C23H32N3O4
SMILES
CC1=CC2=C(C=C1)O[C@H]3[C@@]2(CCC(=O)[C@H]3[N+]4(CCN(CC4)CCC(=O)N)C(=O)C)C
InChI
InChI=1S/C23H31N3O4/c1-15-4-5-19-17(14-15)23(3)8-6-18(28)21(22(23)30-19)26(16(2)27)12-10-25(11-13-26)9-7-20(24)29/h4-5,14,21-22H,6-13H2,1-3H3,(H-,24,29)/p+1/t21-,22-,23-/m1/s1
InChIKey
XNJDAVRLJCICTG-DNVJHFABSA-O
Compound name
3-[4-[(4S,4aS,9bR)-8,9b-dimethyl-3-oxo-1,2,4,4a-tetrahydrodibenzofuran-4-yl]-4-acetylpiperazin-4-ium-1-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.2393 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.24658 199.9
[M+Na]+ 437.22852 204.2
[M-H]- 413.23202 204.4
[M+NH4]+ 432.27312 212.9
[M+K]+ 453.20246 195.1
[M+H-H2O]+ 397.23656 193.9
[M+HCOO]- 459.23750 207.9
[M+CH3COO]- 473.25315 221.3
[M+Na-2H]- 435.21397 200.3
[M]+ 414.23875 194.8
[M]- 414.23985 194.8
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

No patent data available for this compound.