CID 134822017

[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]-tris(oxidanyl)boranuide

Structural Information

Molecular Formula
C21H25BN3O5S
SMILES
[B-](C1=CC=CC=C1CN2CCCN(CC2)S(=O)(=O)C3=CC=CC4=C3C=CN=C4)(O)(O)O
InChI
InChI=1S/C21H25BN3O5S/c26-22(27,28)20-7-2-1-5-18(20)16-24-11-4-12-25(14-13-24)31(29,30)21-8-3-6-17-15-23-10-9-19(17)21/h1-3,5-10,15,26-28H,4,11-14,16H2/q-1
InChIKey
YYSAOPAIYRFUMM-UHFFFAOYSA-N
Compound name
trihydroxy-[2-[(4-isoquinolin-5-ylsulfonyl-1,4-diazepan-1-yl)methyl]phenyl]boranuide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.1608 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.16808 202.9
[M+Na]+ 465.15002 204.8
[M-H]- 441.15352 204.3
[M+NH4]+ 460.19462 205.4
[M+K]+ 481.12396 204.2
[M+H-H2O]+ 425.15806 195.3
[M+HCOO]- 487.15900 205.7
[M+CH3COO]- 501.17465 215.3
[M+Na-2H]- 463.13547 206.0
[M]+ 442.16025 194.6
[M]- 442.16135 194.6
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.