CID 5275807

(s)-2-[((2r,3s,4r,5r)-3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yl-tetrahydro-furan-2-ylmethoxy)-hydroxy-phosphorylamino]-3-(1h-indol-3-yl)-propionic acid methyl ester

Structural Information

Molecular Formula
C23H26N5O8P
SMILES
COC(=O)[C@H](CC1=CNC2=CC=CC=C21)NP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4C=CN=C5)O)O
InChI
InChI=1S/C23H26N5O8P/c1-34-23(31)16(8-13-9-25-15-5-3-2-4-14(13)15)27-37(32,33)35-11-19-20(29)21(30)22(36-19)28-12-26-17-10-24-7-6-18(17)28/h2-7,9-10,12,16,19-22,25,29-30H,8,11H2,1H3,(H2,27,32,33)/t16-,19+,20+,21+,22+/m0/s1
InChIKey
GZNVFGJEZQRFOY-IQQJEHGZSA-N
Compound name
[(2R,3S,4R,5R)-3,4-dihydroxy-5-imidazo[4,5-c]pyridin-1-yloxolan-2-yl]methoxy-N-[(2S)-3-(1H-indol-3-yl)-1-methoxy-1-oxopropan-2-yl]phosphonamidic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.1519 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.15918 211.8
[M+Na]+ 554.14112 214.4
[M-H]- 530.14462 215.4
[M+NH4]+ 549.18572 214.4
[M+K]+ 570.11506 214.5
[M+H-H2O]+ 514.14916 202.2
[M+HCOO]- 576.15010 227.3
[M+CH3COO]- 590.16575 238.8
[M+Na-2H]- 552.12657 208.6
[M]+ 531.15135 215.8
[M]- 531.15245 215.8
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.