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 189.5
[M+Na]+ 384.22979 201.0
[M+NH4]+ 379.27439 200.1
[M+K]+ 400.20373 191.6
[M-H]- 360.23329 192.8
[M+Na-2H]- 382.21524 193.4
[M]+ 361.24002 192.5
[M]- 361.24112 192.5
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

No patent data available for this compound.