CID 482572

Pyreneacetyl-substituted neamine

Structural Information

Molecular Formula
C30H36N4O7
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)CC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)O)O)N)O)O)N
InChI
InChI=1S/C30H36N4O7/c31-18-11-19(32)29(28(39)25(18)36)41-30-24(33)27(38)26(37)20(40-30)12-34-21(35)10-16-7-6-15-5-4-13-2-1-3-14-8-9-17(16)23(15)22(13)14/h1-9,18-20,24-30,36-39H,10-12,31-33H2,(H,34,35)/t18-,19+,20-,24-,25+,26-,27-,28-,29-,30-/m1/s1
InChIKey
HNUPORZLKAGNPE-QPRDZMCHSA-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]-2-pyren-1-ylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

564.2584 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.26568 228.3
[M+Na]+ 587.24762 233.3
[M-H]- 563.25112 223.7
[M+NH4]+ 582.29222 230.9
[M+K]+ 603.22156 233.1
[M+H-H2O]+ 547.25566 222.0
[M+HCOO]- 609.25660 232.8
[M+CH3COO]- 623.27225 236.8
[M+Na-2H]- 585.23307 257.0
[M]+ 564.25785 252.0
[M]- 564.25895 252.0
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.