CID 85470827

Antibiotic t 36496

Structural Information

Molecular Formula
C20H29N7O8
SMILES
C1CC(C(C1)N)C(=O)NC([C@@H]2C[C@]([C@H]([C@@H](O2)N3C=NC4=CN=C(N=C43)N)O)(C(CO)O)O)C(=O)O
InChI
InChI=1S/C20H29N7O8/c21-9-3-1-2-8(9)16(31)25-13(18(32)33)11-4-20(34,12(29)6-28)14(30)17(35-11)27-7-24-10-5-23-19(22)26-15(10)27/h5,7-9,11-14,17,28-30,34H,1-4,6,21H2,(H,25,31)(H,32,33)(H2,22,23,26)/t8?,9?,11-,12?,13?,14-,17+,20+/m0/s1
InChIKey
BHAUQSKSOITMND-RJALNPKXSA-N
Compound name
2-[(2-aminocyclopentanecarbonyl)amino]-2-[(2S,4R,5R,6R)-6-(2-aminopurin-9-yl)-4-(1,2-dihydroxyethyl)-4,5-dihydroxyoxan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.20776 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.21504 213.0
[M+Na]+ 518.19698 217.1
[M+NH4]+ 513.24158 215.3
[M+K]+ 534.17092 215.3
[M-H]- 494.20048 208.5
[M+Na-2H]- 516.18243 220.4
[M]+ 495.20721 213.2
[M]- 495.20831 213.2
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.