CID 470030

6-bromosangivamycin

Structural Information

Molecular Formula
C12H14BrN5O5
SMILES
C1=NC(=C2C(=C(N(C2=N1)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)Br)C(=O)N)N
InChI
InChI=1S/C12H14BrN5O5/c13-8-4(10(15)22)5-9(14)16-2-17-11(5)18(8)12-7(21)6(20)3(1-19)23-12/h2-3,6-7,12,19-21H,1H2,(H2,15,22)(H2,14,16,17)/t3-,6-,7-,12-/m1/s1
InChIKey
DMXIHKQKBYZIHM-OHOOMVFDSA-N
Compound name
4-amino-6-bromo-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.01782 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.02510 177.0
[M+Na]+ 410.00704 188.4
[M-H]- 386.01054 181.4
[M+NH4]+ 405.05164 189.1
[M+K]+ 425.98098 177.4
[M+H-H2O]+ 370.01508 175.1
[M+HCOO]- 432.01602 191.0
[M+CH3COO]- 446.03167 213.7
[M+Na-2H]- 407.99249 176.6
[M]+ 387.01727 194.5
[M]- 387.01837 194.5
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.