CID 46874763

Antibiotics

Structural Information

Molecular Formula
C28H44IN4O24P3
SMILES
C[C@H](C(=O)N[C@@H](C)P(=O)(CC(CCC(=O)O)C(=O)O)O)OC1C(C(OC(C1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H](C(O2)N3C=C(C(=O)NC3=O)I)O)O)NC(=O)C
InChI
InChI=1S/C28H44IN4O24P3/c1-10(23(41)31-12(3)58(46,47)9-13(26(43)44)4-5-17(36)37)53-22-18(30-11(2)35)27(55-15(7-34)20(22)39)56-60(50,51)57-59(48,49)52-8-16-19(38)21(40)25(54-16)33-6-14(29)24(42)32-28(33)45/h6,10,12-13,15-16,18-22,25,27,34,38-40H,4-5,7-9H2,1-3H3,(H,30,35)(H,31,41)(H,36,37)(H,43,44)(H,46,47)(H,48,49)(H,50,51)(H,32,42,45)/t10-,12-,13?,15?,16-,18?,19-,20?,21-,22?,25?,27?/m1/s1
InChIKey
LRJAGMBMPSXEFP-UDPUMDPQSA-N
Compound name
2-[[[(1R)-1-[[(2R)-2-[3-acetamido-2-[[[(2R,3S,4R)-3,4-dihydroxy-5-(5-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxypropanoyl]amino]ethyl]-hydroxyphosphoryl]methyl]pentanedioic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

35
References

16
Patents

1040.0603 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.0676 275.7
[M+Na]+ 1063.0495 273.7
[M-H]- 1039.0530 280.1
[M+NH4]+ 1058.0941 275.7
[M+K]+ 1079.0235 270.0
[M+H-H2O]+ 1023.0576 263.0
[M+HCOO]- 1085.0585 276.7
[M+CH3COO]- 1099.0742 279.5
[M+Na-2H]- 1061.0350 292.8
[M]+ 1040.0598 269.2
[M]- 1040.0608 269.2
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.