CID 20054848

Bietaserpine

Structural Information

Molecular Formula
C39H53N3O9
SMILES
CCN(CC)CCN1C2=C(C=CC(=C2)OC)C3=C1[C@H]4C[C@H]5[C@H](C[C@H]([C@@H]([C@H]5C(=O)OC)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC)CN4CC3
InChI
InChI=1S/C39H53N3O9/c1-9-40(10-2)15-16-42-29-20-25(45-3)11-12-26(29)27-13-14-41-22-24-19-33(37(49-7)34(39(44)50-8)28(24)21-30(41)35(27)42)51-38(43)23-17-31(46-4)36(48-6)32(18-23)47-5/h11-12,17-18,20,24,28,30,33-34,37H,9-10,13-16,19,21-22H2,1-8H3/t24-,28+,30-,33-,34+,37+/m1/s1
InChIKey
WFTSRDISOMSAQC-ZNFOTRSXSA-N
Compound name
methyl (1R,15S,17R,18R,19S,20S)-3-[2-(diethylamino)ethyl]-6,18-dimethoxy-17-(3,4,5-trimethoxybenzoyl)oxy-11,12,14,15,16,17,18,19,20,21-decahydro-1H-yohimban-19-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

8
References

686
Patents

707.3782 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 708.38548 272.3
[M+Na]+ 730.36742 280.9
[M+NH4]+ 725.41202 274.9
[M+K]+ 746.34136 277.0
[M-H]- 706.37092 274.8
[M+Na-2H]- 728.35287 268.9
[M]+ 707.37765 273.8
[M]- 707.37875 273.8
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