CID 511021

1-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-heptylamino-1h,5h-1,3,5,7-tetraaza-azulene-4,8-dione

Structural Information

Molecular Formula
C18H27N5O6
SMILES
CCCCCCCNC1=NC(=O)C2=C(C(=O)N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C18H27N5O6/c1-2-3-4-5-6-7-19-18-21-15(27)11-12(16(28)22-18)23(9-20-11)17-14(26)13(25)10(8-24)29-17/h9-10,13-14,17,24-26H,2-8H2,1H3,(H2,19,21,22,27,28)/t10-,13-,14-,17-/m1/s1
InChIKey
RHDKNMHVCUTZCM-IWCJZZDYSA-N
Compound name
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(heptylamino)-7H-imidazo[4,5-e][1,3]diazepine-4,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

409.19614 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.20342 198.3
[M+Na]+ 432.18536 204.7
[M-H]- 408.18886 199.6
[M+NH4]+ 427.22996 204.1
[M+K]+ 448.15930 204.9
[M+H-H2O]+ 392.19340 187.9
[M+HCOO]- 454.19434 210.9
[M+CH3COO]- 468.20999 219.3
[M+Na-2H]- 430.17081 195.2
[M]+ 409.19559 198.9
[M]- 409.19669 198.9
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.