CID 135390942

Aspacytarabine

Structural Information

Molecular Formula
C13H18N4O8
SMILES
C1=CN(C(=O)N=C1NC(=O)C[C@@H](C(=O)O)N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O
InChI
InChI=1S/C13H18N4O8/c14-5(12(22)23)3-8(19)15-7-1-2-17(13(24)16-7)11-10(21)9(20)6(4-18)25-11/h1-2,5-6,9-11,18,20-21H,3-4,14H2,(H,22,23)(H,15,16,19,24)/t5-,6+,9+,10-,11+/m0/s1
InChIKey
PVPJTBAEAQVTPN-HRAQMCAYSA-N
Compound name
(2S)-2-amino-4-[[1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

76
Patents

358.11246 Da
Monoisotopic Mass

-4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.11974 178.9
[M+Na]+ 381.10168 182.8
[M+NH4]+ 376.14628 178.8
[M+K]+ 397.07562 187.1
[M-H]- 357.10518 176.4
[M+Na-2H]- 379.08713 176.1
[M]+ 358.11191 177.5
[M]- 358.11301 177.5
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