CID 135469126

Rp-8-pcpt-cgmps

Structural Information

Molecular Formula
C16H15ClN5O6PS2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=S)(O1)O
InChI
InChI=1S/C16H15ClN5O6PS2/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-10(23)11-8(27-14)5-26-29(25,30)28-11/h1-4,8,10-11,14,23H,5H2,(H,25,30)(H3,18,20,21,24)/t8-,10-,11-,14-,29?/m1/s1
InChIKey
PDTDLUUXNODJIA-RLNQHHICSA-N
Compound name
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

70
References

111
Patents

502.98898 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.99626 196.0
[M+Na]+ 525.97820 207.2
[M-H]- 501.98170 200.9
[M+NH4]+ 521.02280 201.6
[M+K]+ 541.95214 204.5
[M+H-H2O]+ 485.98624 190.4
[M+HCOO]- 547.98718 199.7
[M+CH3COO]- 562.00283 203.9
[M+Na-2H]- 523.96365 193.0
[M]+ 502.98843 201.3
[M]- 502.98953 201.3
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