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

4
Patents

390.1903 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.197576 194.5
[M+Na]+ 413.179518 204.8
[M-H]- 389.183024 197.1
[M+NH4]+ 408.224123 203.4
[M+K]+ 429.153458 200.5
[M+H-H2O]+ 373.187560 185.8
[M+HCOO]- 435.188501 207.8
[M+CH3COO]- 449.204151 221.2
[M+Na-2H]- 411.164966 193.9
[M]+ 390.18975142 200.1
[M]- 390.19084858 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