CID 6453608

Isobutaclamol

Structural Information

Molecular Formula
C25H31NO
SMILES
CC(C)(C)C1(CCN2CC3CC4=CC=CC=C4CC5=C3C(=CC=C5)C2C1)O
InChI
InChI=1S/C25H31NO/c1-24(2,3)25(27)11-12-26-16-20-14-18-8-5-4-7-17(18)13-19-9-6-10-21(23(19)20)22(26)15-25/h4-10,20,22,27H,11-16H2,1-3H3
InChIKey
DAVHTUSZZYGLKT-UHFFFAOYSA-N
Compound name
6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.015,20]docosa-9,11,13(22),15,17,19-hexaen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

361.24057 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.24785 192.9
[M+Na]+ 384.22979 197.9
[M-H]- 360.23329 196.5
[M+NH4]+ 379.27439 208.9
[M+K]+ 400.20373 193.5
[M+H-H2O]+ 344.23783 185.4
[M+HCOO]- 406.23877 199.6
[M+CH3COO]- 420.25442 200.0
[M+Na-2H]- 382.21524 197.5
[M]+ 361.24002 186.2
[M]- 361.24112 186.2
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