CID 135538740

3',4'-(9,n6-adenine)avarone

Structural Information

Molecular Formula
C26H29N5O2
SMILES
CC1CCC2(C([C@]1(C)CC3=CC(=O)C4=C(C3=O)N5C=NC6=C5C(=N4)NC=N6)CCC=C2C)C
InChI
InChI=1S/C26H29N5O2/c1-14-6-5-7-18-25(14,3)9-8-15(2)26(18,4)11-16-10-17(32)19-20(22(16)33)31-13-29-23-21(31)24(30-19)28-12-27-23/h6,10,12-13,15,18H,5,7-9,11H2,1-4H3,(H,27,28,30)/t15?,18?,25?,26-/m1/s1
InChIKey
IBZDUPSQSSSUCD-OOPHPPHUSA-N
Compound name
4-[[(1R)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]methyl]-1,8,10,12,14-pentazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),4,8,11,13(16),14-hexaene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

443.23212 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.23940 214.3
[M+Na]+ 466.22134 226.1
[M-H]- 442.22484 216.6
[M+NH4]+ 461.26594 225.9
[M+K]+ 482.19528 216.4
[M+H-H2O]+ 426.22938 199.9
[M+HCOO]- 488.23032 221.3
[M+CH3COO]- 502.24597 221.0
[M+Na-2H]- 464.20679 216.2
[M]+ 443.23157 215.9
[M]- 443.23267 215.9
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.