CID 168355704

2',3'-cuamp

Structural Information

Molecular Formula
C19H23N7O14P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=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)O
InChI
InChI=1S/C19H23N7O14P2/c20-15-10-16(22-5-21-15)26(6-23-10)17-12(29)13-8(38-17)4-36-42(33,34)40-14-11(28)7(3-35-41(31,32)39-13)37-18(14)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
QFSRDWZEQDGHEV-KPKSGTNCSA-N
Compound name
1-[(1R,6R,8R,9R,10S,15R,17R,18R)-8-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3lambda5,12lambda5-diphosphatricyclo[13.2.1.06,10]octadecan-17-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 202.7
[M+Na]+ 658.06702 204.4
[M-H]- 634.07052 194.5
[M+NH4]+ 653.11162 201.5
[M+K]+ 674.04096 203.2
[M+H-H2O]+ 618.07506 193.6
[M+HCOO]- 680.07600 203.9
[M+CH3COO]- 694.09165 208.4
[M+Na-2H]- 656.05247 197.1
[M]+ 635.07725 200.6
[M]- 635.07835 200.6
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

No patent data available for this compound.