CID 475072

Thymidine der.

Structural Information

Molecular Formula
C17H27BrN2O5
SMILES
CC1=CN(C(=O)N(C1=O)CCCCCCCBr)[C@H]2C[C@@H]([C@H](O2)CO)O
InChI
InChI=1S/C17H27BrN2O5/c1-12-10-20(15-9-13(22)14(11-21)25-15)17(24)19(16(12)23)8-6-4-2-3-5-7-18/h10,13-15,21-22H,2-9,11H2,1H3/t13-,14+,15+/m0/s1
InChIKey
POAMBOPVGFIDPK-RRFJBIMHSA-N
Compound name
3-(7-bromoheptyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

418.11032 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.11760 189.6
[M+Na]+ 441.09954 199.7
[M-H]- 417.10304 194.3
[M+NH4]+ 436.14414 201.2
[M+K]+ 457.07348 188.0
[M+H-H2O]+ 401.10758 187.5
[M+HCOO]- 463.10852 203.3
[M+CH3COO]- 477.12417 216.6
[M+Na-2H]- 439.08499 188.5
[M]+ 418.10977 211.8
[M]- 418.11087 211.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe