CID 6441447

(s-(e))-1-(5-((2-amino-5-o-(aminocarbonyl)-2-deoxy-l-xylonoyl)amino)-1,5-dideoxy-1-(3,4-dihydro-5-methyl-2,4-dioxo-1(2h)-pyrimidinyl)-beta-d-allofuranuronoyl)-3-ethylidene-2-azetidinecarboxylic acid

Structural Information

Molecular Formula
C23H32N6O13
SMILES
C/C=C\1/CN(C1C(=O)O)C(=O)C(C2C(C(C(O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C(C(C(COC(=O)N)O)O)N
InChI
InChI=1S/C23H32N6O13/c1-3-8-5-28(12(8)21(37)38)19(36)11(26-18(35)10(24)13(31)9(30)6-41-22(25)39)16-14(32)15(33)20(42-16)29-4-7(2)17(34)27-23(29)40/h3-4,9-16,20,30-33H,5-6,24H2,1-2H3,(H2,25,39)(H,26,35)(H,37,38)(H,27,34,40)/b8-3-
InChIKey
QRXHXAYQBZIPSH-BAQGIRSFSA-N
Compound name
(3Z)-1-[2-[(2-amino-5-carbamoyloxy-3,4-dihydroxypentanoyl)amino]-2-[3,4-dihydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]acetyl]-3-ethylideneazetidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

600.20276 Da
Monoisotopic Mass

-7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.21004 237.5
[M+Na]+ 623.19198 235.6
[M-H]- 599.19548 233.9
[M+NH4]+ 618.23658 237.0
[M+K]+ 639.16592 232.9
[M+H-H2O]+ 583.20002 219.7
[M+HCOO]- 645.20096 238.4
[M+CH3COO]- 659.21661 242.2
[M+Na-2H]- 621.17743 254.3
[M]+ 600.20221 252.7
[M]- 600.20331 252.7
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.