CID 72478

Schembl29743089

Structural Information

Molecular Formula
C21H27N5O10
SMILES
C[C@H]([C@@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(NC3=O)C(=O)C)O)O)C(=O)O)N
InChI
InChI=1S/C21H27N5O10/c1-7(14(29)10-4-3-9(28)5-23-10)12(22)18(32)25-13(20(33)34)17-15(30)16(31)19(36-17)26-6-11(8(2)27)24-21(26)35/h3-7,12-17,19,28-31H,22H2,1-2H3,(H,24,35)(H,25,32)(H,33,34)/t7-,12-,13-,14-,15-,16+,17+,19+/m0/s1
InChIKey
IPRDZMDGUWAVOK-JYAZUMAASA-N
Compound name
(2S)-2-[(2R,3S,4R,5R)-5-(5-acetyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]-2-[[(2S,3S,4S)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

509.17578 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.18306 216.3
[M+Na]+ 532.16500 217.9
[M-H]- 508.16850 213.7
[M+NH4]+ 527.20960 217.4
[M+K]+ 548.13894 217.7
[M+H-H2O]+ 492.17304 198.5
[M+HCOO]- 554.17398 219.3
[M+CH3COO]- 568.18963 241.0
[M+Na-2H]- 530.15045 228.5
[M]+ 509.17523 235.4
[M]- 509.17633 235.4
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