CID 138388140

Cyclic ump-amp(2-)

Structural Information

Molecular Formula
C19H23N7O14P2
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=C(N=CN=C65)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)18-12(29)14-8(38-18)4-36-41(31,32)39-13-7(3-35-42(33,34)40-14)37-17(11(13)28)25-2-1-9(27)24-19(25)30/h1-2,5-8,11-14,17-18,28-29H,3-4H2,(H,31,32)(H,33,34)(H2,20,21,22)(H,24,27,30)/t7-,8-,11-,12-,13-,14-,17-,18-/m1/s1
InChIKey
CYVLWDUVMGUTIY-KPKSGTNCSA-N
Compound name
1-[(1S,6R,8R,9R,10S,15R,17R,18R)-17-(6-aminopurin-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

0
Patents

635.0778 Da
Monoisotopic Mass

-5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.08508 204.9
[M+Na]+ 658.06702 206.8
[M-H]- 634.07052 197.0
[M+NH4]+ 653.11162 203.9
[M+K]+ 674.04096 205.4
[M+H-H2O]+ 618.07506 195.7
[M+HCOO]- 680.07600 206.2
[M+CH3COO]- 694.09165 210.7
[M+Na-2H]- 656.05247 199.7
[M]+ 635.07725 202.9
[M]- 635.07835 202.9
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.