CID 58059494

Gs-6620

Structural Information

Molecular Formula
C29H37N6O9P
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(OC[C@@H]1[C@H]([C@@]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)(C)O)OC(=O)C(C)C)OC4=CC=CC=C4
InChI
InChI=1S/C29H37N6O9P/c1-17(2)26(36)42-24-22(43-29(15-30,28(24,6)38)23-13-12-21-25(31)32-16-33-35(21)23)14-40-45(39,44-20-10-8-7-9-11-20)34-19(5)27(37)41-18(3)4/h7-13,16-19,22,24,38H,14H2,1-6H3,(H,34,39)(H2,31,32,33)/t19-,22+,24+,28+,29-,45?/m0/s1
InChIKey
YAAQYJCOIFNMKX-CVANIGNKSA-N
Compound name
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

15
Patents

644.23596 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.24324 245.4
[M+Na]+ 667.22518 250.0
[M-H]- 643.22868 239.7
[M+NH4]+ 662.26978 246.0
[M+K]+ 683.19912 239.5
[M+H-H2O]+ 627.23322 219.6
[M+HCOO]- 689.23416 247.4
[M+CH3COO]- 703.24981 272.2
[M+Na-2H]- 665.21063 253.4
[M]+ 644.23541 262.1
[M]- 644.23651 262.1
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

patents stripe