CID 66847280

Mebolazine

Structural Information

Molecular Formula
C42H68N2O2
SMILES
C[C@H]1/C(=N/N=C\2/[C@@H](C[C@@]3([C@@H]4[C@H]([C@H]5[C@@]([C@](CC5)(O)C)(CC4)C)CC[C@H]3C2)C)C)/C[C@H]6[C@](C1)([C@@H]7[C@H]([C@H]8[C@@]([C@](CC8)(O)C)(CC7)C)CC6)C
InChI
InChI=1S/C42H68N2O2/c1-25-23-37(3)27(9-11-29-31(37)13-17-39(5)33(29)15-19-41(39,7)45)21-35(25)43-44-36-22-28-10-12-30-32(38(28,4)24-26(36)2)14-18-40(6)34(30)16-20-42(40,8)46/h25-34,45-46H,9-24H2,1-8H3/b43-35+,44-36+/t25-,26-,27+,28+,29-,30-,31+,32+,33+,34+,37+,38+,39+,40+,41+,42+/m1/s1
InChIKey
POPWFGNRCCUJGU-RSSVFQIBSA-N
Compound name
(2R,3E,5S,8R,9S,10S,13S,14S,17S)-3-[(E)-[(2R,5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]hydrazinylidene]-2,10,13,17-tetramethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

18
References

103
Patents

632.5281 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 633.535376 247.2
[M+Na]+ 655.517318 248.3
[M-H]- 631.520824 250.8
[M+NH4]+ 650.561923 266.8
[M+K]+ 671.491258 237.6
[M+H-H2O]+ 615.525360 232.9
[M+HCOO]- 677.526301 239.2
[M+CH3COO]- 691.541951 247.2
[M+Na-2H]- 653.502766 236.8
[M]+ 632.52755142 232.4
[M]- 632.52864858 232.4
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