CID 3047274

63178-55-2

Structural Information

Molecular Formula
C29H32N4O9S
SMILES
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C2=CC=CC3=C(C4=CC=CC=C4N=C32)NC5=C(C=C(C=C5)NS(=O)(=O)C)OC
InChI
InChI=1S/C29H32N4O9S/c1-40-21-13-15(33-43(3,38)39)11-12-20(21)31-23-16-7-4-5-10-19(16)30-24-17(23)8-6-9-18(24)28(37)32-25-27(36)26(35)22(14-34)42-29(25)41-2/h4-13,22,25-27,29,33-36H,14H2,1-3H3,(H,30,31)(H,32,37)/t22-,25-,26-,27-,29+/m1/s1
InChIKey
YIBDRCQJMLYBPV-LVVXBAQPSA-N
Compound name
N-[(2S,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-9-[4-(methanesulfonamido)-2-methoxyanilino]acridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

612.189 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.19628 239.8
[M+Na]+ 635.17822 249.4
[M+NH4]+ 630.22282 241.6
[M+K]+ 651.15216 244.5
[M-H]- 611.18172 244.7
[M+Na-2H]- 633.16367 243.0
[M]+ 612.18845 242.6
[M]- 612.18955 242.6
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.