CID 3063837

Co/1488

Structural Information

Molecular Formula
C19H26N4O5
SMILES
CC1=CC[C@@H](C[C@H]1OC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C)C(C)(C)O
InChI
InChI=1S/C19H26N4O5/c1-11-6-7-12(19(2,3)27)8-13(11)28-14(24)9-23-10-20-16-15(23)17(25)22(5)18(26)21(16)4/h6,10,12-13,27H,7-9H2,1-5H3/t12-,13+/m0/s1
InChIKey
GNNTZHHHCVKACU-QWHCGFSZSA-N
Compound name
[(1R,5S)-5-(2-hydroxypropan-2-yl)-2-methylcyclohex-2-en-1-yl] 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

390.1903 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19758 194.5
[M+Na]+ 413.17952 204.8
[M-H]- 389.18302 197.1
[M+NH4]+ 408.22412 203.4
[M+K]+ 429.15346 200.5
[M+H-H2O]+ 373.18756 185.8
[M+HCOO]- 435.18850 207.8
[M+CH3COO]- 449.20415 221.2
[M+Na-2H]- 411.16497 193.9
[M]+ 390.18975 200.1
[M]- 390.19085 200.1
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