CID 44429747

1h-purinium, 9-(2-cyanoethyl)-6,9-dihydro-6-(methoxyimino)-7-[(2e,6e,10e)-3,7,11,15-tetramethyl-2,6,10,14-hexadecatetraenyl]-, inner salt, (6z)-

Structural Information

Molecular Formula
C29H43N6O
SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CN1C=[N+](C2=NC=NC(=C21)NOC)CCC#N)/C)/C)/C)C
InChI
InChI=1S/C29H43N6O/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-20-34-22-35(19-10-18-30)29-27(34)28(33-36-6)31-21-32-29/h11,13,15,17,21-22H,7-10,12,14,16,19-20H2,1-6H3,(H,31,32,33)/q+1/b24-13+,25-15+,26-17+
InChIKey
NSHSMSAMJWJONA-PHDONUKXSA-N
Compound name
3-[6-(methoxyamino)-7-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]purin-9-ium-9-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.34982 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.35710 227.0
[M+Na]+ 514.33904 230.7
[M-H]- 490.34254 223.4
[M+NH4]+ 509.38364 230.1
[M+K]+ 530.31298 218.0
[M+H-H2O]+ 474.34708 210.9
[M+HCOO]- 536.34802 235.8
[M+CH3COO]- 550.36367 245.7
[M+Na-2H]- 512.32449 222.9
[M]+ 491.34927 225.0
[M]- 491.35037 225.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.