CID 60262

Sergolexole

Structural Information

Molecular Formula
C26H36N2O3
SMILES
CC(C)N1C=C2C[C@@H]3[C@H](C[C@H](CN3C)C(=O)OC4CCC(CC4)OC)C5=C2C1=CC=C5
InChI
InChI=1S/C26H36N2O3/c1-16(2)28-15-17-13-24-22(21-6-5-7-23(28)25(17)21)12-18(14-27(24)3)26(29)31-20-10-8-19(30-4)9-11-20/h5-7,15-16,18-20,22,24H,8-14H2,1-4H3/t18-,19?,20?,22-,24-/m1/s1
InChIKey
RJBJIKXTJIZONR-FTNAIZGWSA-N
Compound name
(4-methoxycyclohexyl) (6aR,9R,10aR)-7-methyl-4-propan-2-yl-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

375
Patents

424.27258 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.27986 207.5
[M+Na]+ 447.26180 210.4
[M-H]- 423.26530 211.3
[M+NH4]+ 442.30640 219.2
[M+K]+ 463.23574 205.3
[M+H-H2O]+ 407.26984 197.0
[M+HCOO]- 469.27078 214.3
[M+CH3COO]- 483.28643 213.5
[M+Na-2H]- 445.24725 202.6
[M]+ 424.27203 205.8
[M]- 424.27313 205.8
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.