CID 3000494

3'-n-(1,4-dimethoxy-10-cyano-9-aminoanthracene-9-n-thiocarbonyl)amino-3'-deoxythymidine

Structural Information

Molecular Formula
C28H27N5O6S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC3=C4C(=CC=C(C4=C(C5=CC=CC=C53)C#N)OC)OC
InChI
InChI=1S/C28H27N5O6S/c1-14-12-33(28(36)32-26(14)35)22-10-18(21(13-34)39-22)30-27(40)31-25-16-7-5-4-6-15(16)17(11-29)23-19(37-2)8-9-20(38-3)24(23)25/h4-9,12,18,21-22,34H,10,13H2,1-3H3,(H2,30,31,40)(H,32,35,36)/t18-,21+,22+/m0/s1
InChIKey
KEMMXQXNALELQL-VLCRHTCISA-N
Compound name
1-(10-cyano-1,4-dimethoxyanthracen-9-yl)-3-[(2S,3S,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

561.1682 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 562.17548 241.9
[M+Na]+ 584.15742 251.7
[M-H]- 560.16092 246.9
[M+NH4]+ 579.20202 243.9
[M+K]+ 600.13136 244.3
[M+H-H2O]+ 544.16546 226.1
[M+HCOO]- 606.16640 248.8
[M+CH3COO]- 620.18205 245.7
[M+Na-2H]- 582.14287 238.8
[M]+ 561.16765 242.0
[M]- 561.16875 242.0
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.