CID 15955904

Ab-(l)r-neamine

Structural Information

Molecular Formula
C25H43N13O8
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=C(N=CN=C43)N)O)O)N)O)O)N
InChI
InChI=1S/C25H43N13O8/c26-9-4-10(27)20(19(43)16(9)40)46-24-14(28)18(42)17(41)12(45-24)5-33-23(44)11(2-1-3-32-25(30)31)37-13(39)6-38-8-36-15-21(29)34-7-35-22(15)38/h7-12,14,16-20,24,40-43H,1-6,26-28H2,(H,33,44)(H,37,39)(H2,29,34,35)(H4,30,31,32)/t9-,10+,11+,12-,14-,16+,17-,18-,19-,20-,24-/m1/s1
InChIKey
DQYUUNHSWXEBTH-SKBDMPSBSA-N
Compound name
(2S)-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-(6-aminopurin-9-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

653.33575 Da
Monoisotopic Mass

-6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 654.34303 243.4
[M+Na]+ 676.32497 241.8
[M-H]- 652.32847 234.3
[M+NH4]+ 671.36957 242.5
[M+K]+ 692.29891 247.3
[M+H-H2O]+ 636.33301 226.0
[M+HCOO]- 698.33395 243.5
[M+CH3COO]- 712.34960 246.8
[M+Na-2H]- 674.31042 268.7
[M]+ 653.33520 263.8
[M]- 653.33630 263.8
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.