CID 135476771

Formyl-h4mpt

Structural Information

Molecular Formula
C31H45N6O17P
SMILES
C[C@H]1C(N(C2=C(N1)N=C(NC2=O)N)C=O)[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/C31H45N6O17P/c1-13(22-14(2)34-27-23(37(22)12-38)28(46)36-31(32)35-27)33-16-5-3-15(4-6-16)9-17(39)24(43)18(40)10-51-30-26(45)25(44)20(53-30)11-52-55(49,50)54-19(29(47)48)7-8-21(41)42/h3-6,12-14,17-20,22,24-26,30,33,39-40,43-45H,7-11H2,1-2H3,(H,41,42)(H,47,48)(H,49,50)(H4,32,34,35,36,46)/t13-,14+,17+,18-,19+,20-,22?,24+,25-,26-,30+/m1/s1
InChIKey
RMPHWTMYCVTPKB-QZQIFXBMSA-N
Compound name
(2S)-2-[[(2R,3S,4R,5S)-5-[(2R,3S,4S)-5-[4-[[(1R)-1-[(7S)-2-amino-5-formyl-7-methyl-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
1
Annotation Hits

5
References

9
Patents

804.2579 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.26518 258.6
[M+Na]+ 827.24712 257.6
[M-H]- 803.25062 255.0
[M+NH4]+ 822.29172 257.7
[M+K]+ 843.22106 252.9
[M+H-H2O]+ 787.25516 240.6
[M+HCOO]- 849.25610 258.8
[M+CH3COO]- 863.27175 262.2
[M+Na-2H]- 825.23257 270.6
[M]+ 804.25735 267.6
[M]- 804.25845 267.6
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