CID 6481121

5-isoquinolylmethyl[?]ol

Structural Information

Molecular Formula
C35H47N3O
SMILES
C1CCCN2[C@@H](CC1)C[C@]34C2[C@@]5(CC/C=C\CCCCN(C3)CC[C@H]4C(=C5)CC6=CC=CC7=C6C=CN=C7)O
InChI
InChI=1S/C35H47N3O/c39-35-17-8-4-1-2-5-9-19-37-21-16-32(29(23-35)22-27-12-11-13-28-25-36-18-15-31(27)28)34(26-37)24-30-14-7-3-6-10-20-38(30)33(34)35/h1,4,11-13,15,18,23,25,30,32-33,39H,2-3,5-10,14,16-17,19-22,24,26H2/b4-1-/t30-,32-,33?,34-,35-/m0/s1
InChIKey
DVNWFEXEJNIMIP-PSJWFYSWSA-N
Compound name
(1S,2R,4S,13S,16Z)-25-(isoquinolin-5-ylmethyl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.3719 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.37918 218.3
[M+Na]+ 548.36112 218.6
[M-H]- 524.36462 217.0
[M+NH4]+ 543.40572 220.9
[M+K]+ 564.33506 215.2
[M+H-H2O]+ 508.36916 209.9
[M+HCOO]- 570.37010 215.4
[M+CH3COO]- 584.38575 215.6
[M+Na-2H]- 546.34657 210.6
[M]+ 525.37135 210.5
[M]- 525.37245 210.5
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.