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 246.7
[M+Na]+ 803.14095 249.7
[M-H]- 779.14445 243.1
[M+NH4]+ 798.18555 247.1
[M+K]+ 819.11489 255.7
[M+H-H2O]+ 763.14899 233.3
[M+HCOO]- 825.14993 248.2
[M+CH3COO]- 839.16558 251.6
[M+Na-2H]- 801.12640 243.6
[M]+ 780.15118 246.7
[M]- 780.15228 246.7
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.