CID 135398707

5-methyl-h4mpt

Structural Information

Molecular Formula
C31H47N6O16P
SMILES
C[C@H]1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C)[C@@H](C)NC3=CC=C(C=C3)C[C@@H]([C@@H]([C@@H](CO[C@@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)O)O)O)O)O
InChI
InChI=1S/C31H47N6O16P/c1-13(22-14(2)34-27-23(37(22)3)28(45)36-31(32)35-27)33-16-6-4-15(5-7-16)10-17(38)24(42)18(39)11-50-30-26(44)25(43)20(52-30)12-51-54(48,49)53-19(29(46)47)8-9-21(40)41/h4-7,13-14,17-20,22,24-26,30,33,38-39,42-44H,8-12H2,1-3H3,(H,40,41)(H,46,47)(H,48,49)(H4,32,34,35,36,45)/t13-,14+,17+,18-,19+,20-,22+,24+,25-,26-,30+/m1/s1
InChIKey
SWBKYDXMQNCIAW-ZQPYBXQSSA-N
Compound name
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(6S,7S)-2-amino-5,7-dimethyl-4-oxo-3,6,7,8-tetrahydropteridin-6-yl]ethyl]amino]phenyl]-2,3,4-trihydroxypentoxy]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxypentanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

8
References

25
Patents

790.2786 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.28588 258.2
[M+Na]+ 813.26782 257.8
[M-H]- 789.27132 254.5
[M+NH4]+ 808.31242 257.6
[M+K]+ 829.24176 253.0
[M+H-H2O]+ 773.27586 240.2
[M+HCOO]- 835.27680 258.7
[M+CH3COO]- 849.29245 262.0
[M+Na-2H]- 811.25327 270.4
[M]+ 790.27805 268.5
[M]- 790.27915 268.5
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