CID 5125966

114747-45-4

Structural Information

Molecular Formula
C27H29N3O
SMILES
CC1(C2=CC=CC=C2N(C13C=NC4=C(O3)C=C(C5=CC=CC=C54)N6CCCCC6)C)C
InChI
InChI=1S/C27H29N3O/c1-26(2)21-13-7-8-14-22(21)29(3)27(26)18-28-25-20-12-6-5-11-19(20)23(17-24(25)31-27)30-15-9-4-10-16-30/h5-8,11-14,17-18H,4,9-10,15-16H2,1-3H3
InChIKey
YAWJWXXKKHOMQT-UHFFFAOYSA-N
Compound name
1',3',3'-trimethyl-6-piperidin-1-ylspiro[benzo[f][1,4]benzoxazine-3,2'-indole]
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

161
Patents

411.23105 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.238326 205.6
[M+Na]+ 434.220268 214.0
[M-H]- 410.223774 212.6
[M+NH4]+ 429.264873 219.0
[M+K]+ 450.194208 206.5
[M+H-H2O]+ 394.228310 190.9
[M+HCOO]- 456.229251 214.1
[M+CH3COO]- 470.244901 213.0
[M+Na-2H]- 432.205716 206.8
[M]+ 411.23050142 202.2
[M]- 411.23159858 202.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe