CID 72476

Unii-a2468o1n7d

Structural Information

Molecular Formula
C17H23N5O14
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)C(=O)O
InChI
InChI=1S/C17H23N5O14/c18-5(7(24)4(23)2-35-16(19)33)12(28)20-6(15(31)32)10-8(25)9(26)13(36-10)22-1-3(14(29)30)11(27)21-17(22)34/h1,4-10,13,23-26H,2,18H2,(H2,19,33)(H,20,28)(H,29,30)(H,31,32)(H,21,27,34)/t4-,5-,6-,7+,8-,9+,10+,13+/m0/s1
InChIKey
JPFWJDMDPLEUBD-ITJAGOAWSA-N
Compound name
1-[(2R,3R,4S,5R)-5-[(S)-[[(2S,3S,4S)-2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl]amino]-carboxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

38
References

8240
Patents

521.12415 Da
Monoisotopic Mass

-7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.13143 213.3
[M+Na]+ 544.11337 211.0
[M-H]- 520.11687 210.7
[M+NH4]+ 539.15797 213.3
[M+K]+ 560.08731 211.5
[M+H-H2O]+ 504.12141 196.8
[M+HCOO]- 566.12235 215.3
[M+CH3COO]- 580.13800 219.6
[M+Na-2H]- 542.09882 233.0
[M]+ 521.12360 228.8
[M]- 521.12470 228.8
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