CID 101105102

Sb-219825

Structural Information

Molecular Formula
C25H35N3O2
SMILES
CCN1CC[C@@]2(CC3=C(C[C@@H]2C1)C(=C(N3)C(=O)N(CC)CC)C)C4=CC(=CC=C4)O
InChI
InChI=1S/C25H35N3O2/c1-5-27-12-11-25(18-9-8-10-20(29)13-18)15-22-21(14-19(25)16-27)17(4)23(26-22)24(30)28(6-2)7-3/h8-10,13,19,26,29H,5-7,11-12,14-16H2,1-4H3/t19-,25-/m1/s1
InChIKey
LCXJNOQXEGZLDX-KBMIEXCESA-N
Compound name
(4aS,8aS)-N,N,6-triethyl-8a-(3-hydroxyphenyl)-3-methyl-4,4a,5,7,8,9-hexahydro-1H-pyrrolo[2,3-g]isoquinoline-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.27292 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.28020 203.9
[M+Na]+ 432.26214 213.8
[M+NH4]+ 427.30674 212.0
[M+K]+ 448.23608 206.8
[M-H]- 408.26564 207.0
[M+Na-2H]- 430.24759 207.0
[M]+ 409.27237 206.1
[M]- 409.27347 206.1
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.