CID 3046163

61646-17-1

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]+ 639.342876 238.6
[M+Na]+ 661.324818 232.5
[M-H]- 637.328324 226.5
[M+NH4]+ 656.369423 239.8
[M+K]+ 677.298758 225.0
[M+H-H2O]+ 621.332860 227.9
[M+HCOO]- 683.333801 223.8
[M+CH3COO]- 697.349451 233.3
[M+Na-2H]- 659.310266 243.8
[M]+ 638.33505142 238.2
[M]- 638.33614858 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.