CID 5489126

Dapiramicin

Structural Information

Molecular Formula
C21H29N5O10
SMILES
C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)NC2=NC3=C(C(=CN3)C#N)C(=N2)OC)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC)O)O
InChI
InChI=1S/C21H29N5O10/c1-7-15(36-20-14(31)12(29)16(32-2)9(6-27)35-20)11(28)13(30)19(34-7)26-21-24-17-10(18(25-21)33-3)8(4-22)5-23-17/h5,7,9,11-16,19-20,27-31H,6H2,1-3H3,(H2,23,24,25,26)/t7-,9-,11-,12-,13-,14-,15-,16-,19+,20+/m1/s1
InChIKey
ZBQJUUDIPOFIAD-CQTPLZCRSA-N
Compound name
2-[[(2S,3R,4R,5S,6R)-5-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]amino]-4-methoxy-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

511.19144 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.19872 218.6
[M+Na]+ 534.18066 225.1
[M+NH4]+ 529.22526 215.7
[M+K]+ 550.15460 239.8
[M-H]- 510.18416 212.6
[M+Na-2H]- 532.16611 245.7
[M]+ 511.19089 216.3
[M]- 511.19199 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe