CID 3000496

3'-n-(1-methoxy-10-cyano-9-aminoanthracene-9-n-thiocarbonyl)amino-3'-deoxythymidine

Structural Information

Molecular Formula
C27H25N5O5S
SMILES
CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)NC(=S)NC3=C4C(=C(C5=CC=CC=C53)C#N)C=CC=C4OC
InChI
InChI=1S/C27H25N5O5S/c1-14-12-32(27(35)31-25(14)34)22-10-19(21(13-33)37-22)29-26(38)30-24-17-7-4-3-6-15(17)18(11-28)16-8-5-9-20(36-2)23(16)24/h3-9,12,19,21-22,33H,10,13H2,1-2H3,(H2,29,30,38)(H,31,34,35)/t19-,21+,22+/m0/s1
InChIKey
QSHINPQNIRNSSK-KSEOMHKRSA-N
Compound name
1-(10-cyano-1-methoxyanthracen-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

531.15765 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.16493 235.6
[M+Na]+ 554.14687 245.9
[M-H]- 530.15037 240.6
[M+NH4]+ 549.19147 238.7
[M+K]+ 570.12081 237.4
[M+H-H2O]+ 514.15491 220.0
[M+HCOO]- 576.15585 242.8
[M+CH3COO]- 590.17150 239.9
[M+Na-2H]- 552.13232 233.2
[M]+ 531.15710 234.0
[M]- 531.15820 234.0
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.