CID 3033628

Dimethylcycleanine

Structural Information

Molecular Formula
C40H48N2O6
SMILES
C[N+]1(CCC2=CC(=C(C3=C2[C@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC=C(O3)C=C7)[N+](CCC6=CC(=C5OC)OC)(C)C)OC)OC)C
InChI
InChI=1S/C40H48N2O6/c1-41(2)19-17-27-23-33(43-5)37(45-7)39-35(27)31(41)21-25-9-13-30(14-10-25)48-40-36-28(24-34(44-6)38(40)46-8)18-20-42(3,4)32(36)22-26-11-15-29(47-39)16-12-26/h9-16,23-24,31-32H,17-22H2,1-8H3/q+2/t31-,32-/m1/s1
InChIKey
MNMLSTYTKVARSR-ROJLCIKYSA-N
Compound name
(11R,26R)-4,5,19,20-tetramethoxy-10,10,25,25-tetramethyl-2,17-dioxa-10,25-diazoniaheptacyclo[26.2.2.213,16.13,7.118,22.011,36.026,33]hexatriaconta-1(31),3(36),4,6,13,15,18(33),19,21,28(32),29,34-dodecaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

652.35126 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.35854 227.6
[M+Na]+ 675.34048 217.4
[M-H]- 651.34398 210.8
[M+NH4]+ 670.38508 224.9
[M+K]+ 691.31442 213.6
[M+H-H2O]+ 635.34852 218.7
[M+HCOO]- 697.34946 210.8
[M+CH3COO]- 711.36511 220.0
[M+Na-2H]- 673.32593 230.7
[M]+ 652.35071 224.1
[M]- 652.35181 224.1
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.