CID 135471108

C-gmp-amp

Structural Information

Molecular Formula
C20H24N10O13P2
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=C(NC4=O)N)O)OP(=O)(OC[C@@H]5[C@H]([C@H]([C@@H](O5)N6C=NC7=C(N=CN=C76)N)O)OP(=O)(O1)O)O
InChI
InChI=1S/C20H24N10O13P2/c21-14-8-15(24-3-23-14)29(4-25-8)18-10(31)12-6(40-18)1-38-45(36,37)43-13-7(2-39-44(34,35)42-12)41-19(11(13)32)30-5-26-9-16(30)27-20(22)28-17(9)33/h3-7,10-13,18-19,31-32H,1-2H2,(H,34,35)(H,36,37)(H2,21,23,24)(H3,22,27,28,33)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKey
RFCBNSCSPXMEBK-INFSMZHSSA-N
Compound name
2-amino-9-[(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]-1H-purin-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

411
References

4983
Patents

674.1 Da
Monoisotopic Mass

-5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.10728 201.4
[M+Na]+ 697.08922 204.5
[M-H]- 673.09272 191.9
[M+NH4]+ 692.13382 200.6
[M+K]+ 713.06316 205.4
[M+H-H2O]+ 657.09726 192.4
[M+HCOO]- 719.09820 202.8
[M+CH3COO]- 733.11385 207.1
[M+Na-2H]- 695.07467 191.7
[M]+ 674.09945 203.0
[M]- 674.10055 203.0
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