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 238.6
[M+Na]+ 661.32482 232.5
[M-H]- 637.32832 226.5
[M+NH4]+ 656.36942 239.8
[M+K]+ 677.29876 225.0
[M+H-H2O]+ 621.33286 227.9
[M+HCOO]- 683.33380 223.8
[M+CH3COO]- 697.34945 233.3
[M+Na-2H]- 659.31027 243.7
[M]+ 638.33505 238.2
[M]- 638.33615 238.2
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.