CID 3013642

Benzo[g]pteridine-10(2h)-hexanamide, n-[6-[[(1r,2r,3s,5r,6s)-3,5-diamino-2-[(2,6-diamino-2,6-dideoxy-a-d-glucopyranosyl)oxy]-6-hydroxycyclohexyl]oxy]hexyl]-3,4-dihydro-7,8-dimethyl-2,4-dioxo-

Structural Information

Molecular Formula
C36H57N9O9
SMILES
CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CCCCCC(=O)NCCCCCCO[C@@H]4[C@H]([C@@H](C[C@@H]([C@H]4O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CN)O)O)N)N)N)O
InChI
InChI=1S/C36H57N9O9/c1-18-14-22-23(15-19(18)2)45(33-27(42-22)34(50)44-36(51)43-33)12-8-5-6-10-25(46)41-11-7-3-4-9-13-52-32-28(47)20(38)16-21(39)31(32)54-35-26(40)30(49)29(48)24(17-37)53-35/h14-15,20-21,24,26,28-32,35,47-49H,3-13,16-17,37-40H2,1-2H3,(H,41,46)(H,44,50,51)/t20-,21+,24-,26-,28+,29-,30-,31-,32-,35-/m1/s1
InChIKey
HRQYGIWAKIRDSY-JDVLIAFNSA-N
Compound name
N-[6-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2R,3R,4R,5S,6R)-3-amino-6-(aminomethyl)-4,5-dihydroxyoxan-2-yl]oxy-6-hydroxycyclohexyl]oxyhexyl]-6-(7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10-yl)hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

759.4279 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 760.43518 261.9
[M+Na]+ 782.41712 263.9
[M-H]- 758.42062 251.2
[M+NH4]+ 777.46172 261.0
[M+K]+ 798.39106 258.4
[M+H-H2O]+ 742.42516 246.7
[M+HCOO]- 804.42610 262.1
[M+CH3COO]- 818.44175 265.4
[M+Na-2H]- 780.40257 283.3
[M]+ 759.42735 278.1
[M]- 759.42845 278.1
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.