CID 135488885

(2s)-2-({4-[(2s)-1-(2-amino-4-oxo-1,4-dihydro-6-quinazolinyl)-3-{[2-({(2r,3r,4s,5r)-3,4-dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}amino)-2-oxoethyl]amino}-2-hydroxy-2-propanyl]benzoyl}ami no)pentanedioic acid

Structural Information

Molecular Formula
C30H37N6O15P
SMILES
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)[C@@](CC2=CC3=C(C=C2)N=C(NC3=O)N)(CNCC(=O)N[C@H]4[C@@H]([C@@H]([C@H](O4)COP(=O)(O)O)O)O)O
InChI
InChI=1S/C30H37N6O15P/c31-29-34-18-6-1-14(9-17(18)26(43)36-29)10-30(46,16-4-2-15(3-5-16)25(42)33-19(28(44)45)7-8-22(38)39)13-32-11-21(37)35-27-24(41)23(40)20(51-27)12-50-52(47,48)49/h1-6,9,19-20,23-24,27,32,40-41,46H,7-8,10-13H2,(H,33,42)(H,35,37)(H,38,39)(H,44,45)(H2,47,48,49)(H3,31,34,36,43)/t19-,20+,23+,24+,27+,30+/m0/s1
InChIKey
QZUCAWXKEZPFBV-PRICPSHJSA-N
Compound name
(2S)-2-[[4-[(2S)-1-(2-amino-4-oxo-3H-quinazolin-6-yl)-3-[[2-[[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]amino]-2-oxoethyl]amino]-2-hydroxypropan-2-yl]benzoyl]amino]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

752.20544 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 753.21272 249.6
[M+Na]+ 775.19466 251.0
[M-H]- 751.19816 248.8
[M+NH4]+ 770.23926 250.7
[M+K]+ 791.16860 249.4
[M+H-H2O]+ 735.20270 231.6
[M+HCOO]- 797.20364 251.9
[M+CH3COO]- 811.21929 255.4
[M+Na-2H]- 773.18011 268.3
[M]+ 752.20489 264.1
[M]- 752.20599 264.1
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.