CID 172407946

Altemicidin intermediate 2

Structural Information

Molecular Formula
C25H34N8O17P2
SMILES
C1[C@H]2C(=CN(C=C2[C@@]([C@H]1O)(C(=O)O)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)C(=O)N
InChI
InChI=1S/C25H34N8O17P2/c26-19-14-21(30-6-29-19)33(7-31-14)23-18(38)16(36)12(49-23)5-47-52(44,45)50-51(42,43)46-4-11-15(35)17(37)22(48-11)32-2-9(20(27)39)8-1-13(34)25(28,24(40)41)10(8)3-32/h2-3,6-8,11-13,15-18,22-23,34-38H,1,4-5,28H2,(H2,27,39)(H,40,41)(H,42,43)(H,44,45)(H2,26,29,30)/t8-,11+,12+,13-,15+,16+,17+,18+,22+,23+,25+/m0/s1
InChIKey
MGZBHGRFHHKXGU-WJXBEAFCSA-N
Compound name
(4aR,6S,7R)-7-amino-2-[(2R,3R,4S,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-carbamoyl-6-hydroxy-5,6-dihydro-4aH-cyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

780.15173 Da
Monoisotopic Mass

-10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.15901 247.5
[M+Na]+ 803.14095 253.9
[M+NH4]+ 798.18555 251.2
[M+K]+ 819.11489 253.2
[M-H]- 779.14445 245.7
[M+Na-2H]- 801.12640 246.6
[M]+ 780.15118 249.5
[M]- 780.15228 249.5
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.