CID 135451908

N-[4-([(2-amino-4-oxo-1,4-dihydropyrido[3,2-d]pyrimidin-6-yl)methyl]{(2e)-3-[4-carbamoyl-1-(5-o-phosphono-beta-d-ribofuranosyl)-1h-imidazol-5-yl]-2-propenoyl}amino)benzoyl]-l-glutamic acid

Structural Information

Molecular Formula
C32H34N9O15P
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)N(CC2=NC3=C(C=C2)N=C(NC3=O)N)C(=O)/C=C/C4=C(N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)COP(=O)(O)O)O)O)C(=O)N
InChI
InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26+,30+/m0/s1
InChIKey
XRZABKCMPVBQFX-UGTLBTQMSA-N
Compound name
(2S)-2-[[4-[(2-amino-4-oxo-3H-pyrido[3,2-d]pyrimidin-6-yl)methyl-[(E)-3-[5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]imidazol-4-yl]prop-2-enoyl]amino]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

815.1912 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.19848 258.9
[M+Na]+ 838.18042 260.6
[M-H]- 814.18392 257.0
[M+NH4]+ 833.22502 259.7
[M+K]+ 854.15436 257.2
[M+H-H2O]+ 798.18846 239.0
[M+HCOO]- 860.18940 260.5
[M+CH3COO]- 874.20505 263.6
[M+Na-2H]- 836.16587 267.9
[M]+ 815.19065 278.8
[M]- 815.19175 278.8
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

No patent data available for this compound.