CID 181352

19396-06-6

Structural Information

Molecular Formula
C17H25N5O13
SMILES
C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)[C@@H](C(=O)O)NC(=O)[C@H]([C@@H]([C@H](COC(=O)N)O)O)N)O)O)CO
InChI
InChI=1S/C17H25N5O13/c18-6(8(25)5(24)3-34-16(19)32)13(29)20-7(15(30)31)11-9(26)10(27)14(35-11)22-1-4(2-23)12(28)21-17(22)33/h1,5-11,14,23-27H,2-3,18H2,(H2,19,32)(H,20,29)(H,30,31)(H,21,28,33)/t5-,6-,7-,8+,9-,10+,11+,14+/m0/s1
InChIKey
YFZNSPMAOIVQRP-YVKGXWRCSA-N
Compound name
(2S)-2-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-2-[(2R,3S,4R,5R)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

2715
Patents

507.1449 Da
Monoisotopic Mass

-8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.15218 209.0
[M+Na]+ 530.13412 213.3
[M+NH4]+ 525.17872 212.3
[M+K]+ 546.10806 211.0
[M-H]- 506.13762 205.1
[M+Na-2H]- 528.11957 225.1
[M]+ 507.14435 210.1
[M]- 507.14545 210.1
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