CID 482571

Pyrene carbonyl substituted neamine

Structural Information

Molecular Formula
C29H34N4O7
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)C3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)O)O)N)O)O)N
InChI
InChI=1S/C29H34N4O7/c30-17-10-18(31)27(26(37)23(17)34)40-29-22(32)25(36)24(35)19(39-29)11-33-28(38)16-9-7-14-5-4-12-2-1-3-13-6-8-15(16)21(14)20(12)13/h1-9,17-19,22-27,29,34-37H,10-11,30-32H2,(H,33,38)/t17-,18+,19-,22-,23+,24-,25-,26-,27-,29-/m1/s1
InChIKey
KGCPGAGFXSSPEB-AJYRYMKSSA-N
Compound name
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]pyrene-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.24274 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.25002 225.5
[M+Na]+ 573.23196 230.4
[M-H]- 549.23546 220.9
[M+NH4]+ 568.27656 228.1
[M+K]+ 589.20590 230.5
[M+H-H2O]+ 533.24000 218.3
[M+HCOO]- 595.24094 230.0
[M+CH3COO]- 609.25659 234.1
[M+Na-2H]- 571.21741 254.1
[M]+ 550.24219 249.1
[M]- 550.24329 249.1
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.