CID 170455721

6-[[6-(cyclopropylamino)-9-[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C20H26N6O7
SMILES
C1CC1NC2=C3C(=NC(=N2)NC4C(C(C(C(O4)C(=O)O)O)O)O)N(C=N3)[C@@H]5C[C@@H](C=C5)CO
InChI
InChI=1S/C20H26N6O7/c27-6-8-1-4-10(5-8)26-7-21-11-16(22-9-2-3-9)23-20(24-17(11)26)25-18-14(30)12(28)13(29)15(33-18)19(31)32/h1,4,7-10,12-15,18,27-30H,2-3,5-6H2,(H,31,32)(H2,22,23,24,25)/t8-,10+,12?,13?,14?,15?,18?/m1/s1
InChIKey
SAFOJKKONZJFOX-HSRWCCFCSA-N
Compound name
6-[[6-(cyclopropylamino)-9-[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]purin-2-yl]amino]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1863 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.193576 199.7
[M+Na]+ 485.175518 206.2
[M-H]- 461.179024 204.6
[M+NH4]+ 480.220123 198.0
[M+K]+ 501.149458 199.7
[M+H-H2O]+ 445.183560 193.1
[M+HCOO]- 507.184501 209.4
[M+CH3COO]- 521.200151 205.2
[M+Na-2H]- 483.160966 196.7
[M]+ 462.18575142 200.9
[M]- 462.18684858 200.9
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.