CID 494952

Nsc638856

Structural Information

Molecular Formula
C29H47ClFN5O9
SMILES
CCCCCCCCCCCCCCCC(=O)OC[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)F)NC(=O)N(CCCl)N=O)O)O
InChI
InChI=1S/C29H47ClFN5O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(37)44-19-21-24(38)25(39)23(32-29(42)36(34-43)17-16-30)27(45-21)35-18-20(31)26(40)33-28(35)41/h18,21,23-25,27,38-39H,2-17,19H2,1H3,(H,32,42)(H,33,40,41)/t21-,23-,24-,25+,27-/m1/s1
InChIKey
LZOYLDLXSNCBFB-DLZMYDBFSA-N
Compound name
[(2R,3S,4S,5R,6R)-5-[[2-chloroethyl(nitroso)carbamoyl]amino]-6-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxan-2-yl]methyl hexadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.3046 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.31188 254.9
[M+Na]+ 686.29382 254.6
[M-H]- 662.29732 255.3
[M+NH4]+ 681.33842 254.8
[M+K]+ 702.26776 252.3
[M+H-H2O]+ 646.30186 243.0
[M+HCOO]- 708.30280 264.3
[M+CH3COO]- 722.31845 278.2
[M+Na-2H]- 684.27927 247.6
[M]+ 663.30405 263.8
[M]- 663.30515 263.8
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.