CID 200148

Thalicberin

Structural Information

Molecular Formula
C37H40N2O6
SMILES
CN1CCC2=CC3=C(C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(CCN6C)C(=C(C=C7O3)OC)OC)O)OC
InChI
InChI=1S/C37H40N2O6/c1-38-14-12-24-19-33-32(41-3)20-27(24)28(38)16-22-6-9-25(10-7-22)44-31-18-23(8-11-30(31)40)17-29-36-26(13-15-39(29)2)37(43-5)35(42-4)21-34(36)45-33/h6-11,18-21,28-29,40H,12-17H2,1-5H3/t28-,29-/m0/s1
InChIKey
LHHQCRRWQAFSJM-VMPREFPWSA-N
Compound name
(3S,21S)-10,15,16-trimethoxy-4,20-dimethyl-12,28-dioxa-4,20-diazaheptacyclo[27.2.2.17,11.113,17.123,27.03,8.021,35]hexatriaconta-1(32),7(36),8,10,13,15,17(35),23(34),24,26,29(33),30-dodecaen-26-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.28864 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.29592 231.1
[M+Na]+ 631.27786 243.2
[M+NH4]+ 626.32246 237.1
[M+K]+ 647.25180 233.9
[M-H]- 607.28136 230.7
[M+Na-2H]- 629.26331 220.2
[M]+ 608.28809 232.5
[M]- 608.28919 232.5
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

No patent data available for this compound.