CID 482573

Pyrenebutanoyl-substituted neamine

Structural Information

Molecular Formula
C32H40N4O7
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)CCCC3=C4C=CC5=CC=CC6=C5C4=C(C=C6)C=C3)O)O)N)O)O)N
InChI
InChI=1S/C32H40N4O7/c33-20-13-21(34)31(30(41)27(20)38)43-32-26(35)29(40)28(39)22(42-32)14-36-23(37)6-2-3-15-7-8-18-10-9-16-4-1-5-17-11-12-19(15)25(18)24(16)17/h1,4-5,7-12,20-22,26-32,38-41H,2-3,6,13-14,33-35H2,(H,36,37)/t20-,21+,22-,26-,27+,28-,29-,30-,31-,32-/m1/s1
InChIKey
VIGJSVNVVJSAIJ-IZYXTHBISA-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]-4-pyren-1-ylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

592.2897 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.29698 233.9
[M+Na]+ 615.27892 238.9
[M-H]- 591.28242 229.4
[M+NH4]+ 610.32352 236.5
[M+K]+ 631.25286 238.5
[M+H-H2O]+ 575.28696 221.3
[M+HCOO]- 637.28790 238.3
[M+CH3COO]- 651.30355 242.2
[M+Na-2H]- 613.26437 262.8
[M]+ 592.28915 257.7
[M]- 592.29025 257.7
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.