CID 476897

(2s)-2-[[(2s,3s,4s)-2-[[(2s)-2-amino-4-methyl-pentanoyl]amino]-5-carbamoyloxy-3,4-dihydroxy-pentanoyl]amino]-2-[(2r,3s,4r,5r)-3,4-dihydroxy-5-[5-(hydroxymethyl)-2,4-dioxo-pyrimidin-1-yl]tetrahydrofuran-2-yl]acetic acid

Structural Information

Molecular Formula
C23H36N6O14
SMILES
CC(C)C[C@@H](C(=O)N[C@@H]([C@@H]([C@H](COC(=O)N)O)O)C(=O)N[C@@H]([C@@H]1[C@H]([C@H]([C@@H](O1)N2C=C(C(=O)NC2=O)CO)O)O)C(=O)O)N
InChI
InChI=1S/C23H36N6O14/c1-7(2)3-9(24)18(36)26-11(13(32)10(31)6-42-22(25)40)19(37)27-12(21(38)39)16-14(33)15(34)20(43-16)29-4-8(5-30)17(35)28-23(29)41/h4,7,9-16,20,30-34H,3,5-6,24H2,1-2H3,(H2,25,40)(H,26,36)(H,27,37)(H,38,39)(H,28,35,41)/t9-,10-,11-,12-,13+,14-,15+,16+,20+/m0/s1
InChIKey
MGXBZOYKQLKVNR-HMDRWXAXSA-N
Compound name
(2S)-2-[[(2S,3S,4S)-2-[[(2S)-2-amino-4-methylpentanoyl]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
1
Annotation Hits

1
References

0
Patents

620.22894 Da
Monoisotopic Mass

-7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.23622 236.9
[M+Na]+ 643.21816 233.8
[M-H]- 619.22166 235.9
[M+NH4]+ 638.26276 237.2
[M+K]+ 659.19210 234.2
[M+H-H2O]+ 603.22620 219.2
[M+HCOO]- 665.22714 238.5
[M+CH3COO]- 679.24279 242.2
[M+Na-2H]- 641.20361 260.4
[M]+ 620.22839 256.9
[M]- 620.22949 256.9
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

No patent data available for this compound.