CID 3046163

N-methyloxyacanthine diiodide

Structural Information

Molecular Formula
C39H46N2O6
SMILES
C[N+]1(CCC2=CC(=C(C3=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=CC(=C(C=C7CC[N+]6(C)C)OC)O3)O)OC)OC)C
InChI
InChI=1S/C39H45N2O6/c1-40(2)16-14-26-21-34(43-5)35-23-29(26)30(40)19-25-10-13-32(42)33(20-25)46-28-11-8-24(9-12-28)18-31-37-27(15-17-41(31,3)4)22-36(44-6)38(45-7)39(37)47-35/h8-13,20-23,30-31H,14-19H2,1-7H3/q+1/p+1/t30-,31-/m0/s1
InChIKey
DURNIGLHEPMIEG-CONSDPRKSA-O
Compound name
(1S,14S)-20,21,25-trimethoxy-15,15,30,30-tetramethyl-8,23-dioxa-15,30-diazoniaheptacyclo[22.6.2.29,12.13,7.114,18.027,31.022,33]hexatriaconta-3(36),4,6,9(35),10,12(34),18,20,22(33),24,26,31-dodecaen-6-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.3356 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.34288 239.2
[M+Na]+ 661.32482 255.0
[M+NH4]+ 656.36942 250.2
[M+K]+ 677.29876 242.9
[M-H]- 637.32832 242.8
[M+Na-2H]- 659.31027 233.0
[M]+ 638.33505 243.4
[M]- 638.33615 243.4
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.