CID 246845

Tylocrebrine

Structural Information

Molecular Formula
C24H27NO4
SMILES
COC1=C(C2=C(C=C1)C3=C(C[C@H]4CCCN4C3)C5=CC(=C(C=C52)OC)OC)OC
InChI
InChI=1S/C24H27NO4/c1-26-20-8-7-15-19-13-25-9-5-6-14(25)10-16(19)17-11-21(27-2)22(28-3)12-18(17)23(15)24(20)29-4/h7-8,11-12,14H,5-6,9-10,13H2,1-4H3/t14-/m1/s1
InChIKey
YFEPHJVWLFGWKH-CQSZACIVSA-N
Compound name
(13aR)-2,3,5,6-tetramethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

43
Patents

393.194 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.20128 195.5
[M+Na]+ 416.18322 204.5
[M-H]- 392.18672 201.3
[M+NH4]+ 411.22782 211.6
[M+K]+ 432.15716 199.4
[M+H-H2O]+ 376.19126 186.2
[M+HCOO]- 438.19220 210.4
[M+CH3COO]- 452.20785 205.3
[M+Na-2H]- 414.16867 197.5
[M]+ 393.19345 201.6
[M]- 393.19455 201.6
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

patents stripe