CID 476141

Schembl11054697

Structural Information

Molecular Formula
C21H27N11O6
SMILES
COC1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]2[C@H]([C@@H](O[C@@H]2C(=O)NN)N3C=NC4=C(N=CN=C43)N)O)NC(=O)NN
InChI
InChI=1S/C21H27N11O6/c1-37-10-4-2-9(3-5-10)6-11(28-21(36)31-24)18(34)29-12-14(33)20(38-15(12)19(35)30-23)32-8-27-13-16(22)25-7-26-17(13)32/h2-5,7-8,11-12,14-15,20,33H,6,23-24H2,1H3,(H,29,34)(H,30,35)(H2,22,25,26)(H2,28,31,36)/t11-,12-,14+,15-,20+/m0/s1
InChIKey
MWOYUNQFASZKKQ-KZOCLIRJSA-N
Compound name
(2S)-N-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-(hydrazinecarbonyl)-4-hydroxyoxolan-3-yl]-2-(hydrazinecarbonylamino)-3-(4-methoxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

529.2146 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.22188 226.1
[M+Na]+ 552.20382 228.3
[M-H]- 528.20732 219.5
[M+NH4]+ 547.24842 227.1
[M+K]+ 568.17776 232.2
[M+H-H2O]+ 512.21186 208.0
[M+HCOO]- 574.21280 228.5
[M+CH3COO]- 588.22845 232.3
[M+Na-2H]- 550.18927 241.8
[M]+ 529.21405 252.3
[M]- 529.21515 252.3
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