CID 15955905

Cb-(d)r-neamine

Structural Information

Molecular Formula
C24H43N11O9
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=CC(=NC3=O)N)O)O)N)O)O)N
InChI
InChI=1S/C24H43N11O9/c25-9-6-10(26)20(19(40)16(9)37)44-22-15(28)18(39)17(38)12(43-22)7-32-21(41)11(2-1-4-31-23(29)30)33-14(36)8-35-5-3-13(27)34-24(35)42/h3,5,9-12,15-20,22,37-40H,1-2,4,6-8,25-26,28H2,(H,32,41)(H,33,36)(H2,27,34,42)(H4,29,30,31)/t9-,10+,11-,12-,15-,16+,17-,18-,19-,20-,22-/m1/s1
InChIKey
LXFOLROLXCADFJ-XCUWLSESSA-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-(4-amino-2-oxopyrimidin-1-yl)acetyl]amino]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

629.3245 Da
Monoisotopic Mass

-7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 630.33178 238.9
[M+Na]+ 652.31372 236.7
[M-H]- 628.31722 231.8
[M+NH4]+ 647.35832 238.5
[M+K]+ 668.28766 240.8
[M+H-H2O]+ 612.32176 222.7
[M+HCOO]- 674.32270 239.7
[M+CH3COO]- 688.33835 243.2
[M+Na-2H]- 650.29917 273.3
[M]+ 629.32395 258.2
[M]- 629.32505 258.2
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.