CID 135519269

C-gmp-ump(2-)

Structural Information

Molecular Formula
C19H23N7O15P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)OP(=O)(OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C19H23N7O15P2/c20-18-23-14-9(15(30)24-18)21-5-26(14)17-11(29)13-7(39-17)4-37-42(32,33)40-12-6(3-36-43(34,35)41-13)38-16(10(12)28)25-2-1-8(27)22-19(25)31/h1-2,5-7,10-13,16-17,28-29H,3-4H2,(H,32,33)(H,34,35)(H,22,27,31)(H3,20,23,24,30)/t6-,7-,10-,11-,12-,13-,16-,17-/m1/s1
InChIKey
GHDXHQOZZWXEQN-VMIOUTBZSA-N
Compound name
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(2-amino-6-oxo-1H-purin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

651.07275 Da
Monoisotopic Mass

-6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 652.08003 205.5
[M+Na]+ 674.06197 207.3
[M-H]- 650.06547 197.8
[M+NH4]+ 669.10657 204.5
[M+K]+ 690.03591 206.1
[M+H-H2O]+ 634.07001 196.9
[M+HCOO]- 696.07095 206.8
[M+CH3COO]- 710.08660 211.3
[M+Na-2H]- 672.04742 200.7
[M]+ 651.07220 203.2
[M]- 651.07330 203.2
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

patents stripe