CID 9957280

357400-13-6

Structural Information

Molecular Formula
C30H38FN3O2
SMILES
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)C5CC5)C=C(C=C2)F
InChI
InChI=1S/C30H38FN3O2/c1-20(2)28-24-13-12-23(31)19-22(24)14-15-30(28,36-29(35)21-10-11-21)16-18-34(3)17-6-9-27-32-25-7-4-5-8-26(25)33-27/h4-5,7-8,12-13,19-21,28H,6,9-11,14-18H2,1-3H3,(H,32,33)/t28-,30-/m0/s1
InChIKey
VHHVPDKNKPNKHY-JDXGNMNLSA-N
Compound name
[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] cyclopropanecarboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

55
References

112
Patents

491.2948 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.30208 220.6
[M+Na]+ 514.28402 225.9
[M-H]- 490.28752 226.8
[M+NH4]+ 509.32862 225.4
[M+K]+ 530.25796 218.8
[M+H-H2O]+ 474.29206 209.9
[M+HCOO]- 536.29300 233.1
[M+CH3COO]- 550.30865 226.1
[M+Na-2H]- 512.26947 217.6
[M]+ 491.29425 224.0
[M]- 491.29535 224.0
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.