CID 135465444

Gb-(d)r-neamine

Structural Information

Molecular Formula
C25H43N13O9
SMILES
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CNC(=O)[C@@H](CCCN=C(N)N)NC(=O)CN3C=NC4=C3N=C(NC4=O)N)O)O)N)O)O)N
InChI
InChI=1S/C25H43N13O9/c26-8-4-9(27)19(18(43)15(8)40)47-23-13(28)17(42)16(41)11(46-23)5-33-21(44)10(2-1-3-32-24(29)30)35-12(39)6-38-7-34-14-20(38)36-25(31)37-22(14)45/h7-11,13,15-19,23,40-43H,1-6,26-28H2,(H,33,44)(H,35,39)(H4,29,30,32)(H3,31,36,37,45)/t8-,9+,10-,11-,13-,15+,16-,17-,18-,19-,23-/m1/s1
InChIKey
VRPMQACPAIPFRN-YIMZFFKFSA-N
Compound name
(2R)-N-[[(2R,3S,4R,5R,6R)-5-amino-6-[(1R,2R,3S,4R,6S)-4,6-diamino-2,3-dihydroxycyclohexyl]oxy-3,4-dihydroxyoxan-2-yl]methyl]-2-[[2-(2-amino-6-oxo-1H-purin-9-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

669.3307 Da
Monoisotopic Mass

-7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.33798 244.1
[M+Na]+ 692.31992 242.1
[M-H]- 668.32342 235.2
[M+NH4]+ 687.36452 243.1
[M+K]+ 708.29386 247.9
[M+H-H2O]+ 652.32796 227.1
[M+HCOO]- 714.32890 244.0
[M+CH3COO]- 728.34455 247.4
[M+Na-2H]- 690.30537 269.5
[M]+ 669.33015 262.9
[M]- 669.33125 262.9
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.