CID 3072005

Pyralomicin 2a

Structural Information

Molecular Formula
C19H19Cl2NO8
SMILES
CC1=CC(=C(C2=C1OC3=C(C2=O)C=C(N3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC)O)O)Cl)O)Cl
InChI
InChI=1S/C19H19Cl2NO8/c1-6-3-8(20)13(25)11-12(24)7-4-10(21)22(18(7)30-16(6)11)19-15(27)14(26)17(28-2)9(5-23)29-19/h3-4,9,14-15,17,19,23,25-27H,5H2,1-2H3/t9-,14-,15-,17-,19-/m1/s1
InChIKey
ZXYNPGZWOMFXHV-JUTSKPLTSA-N
Compound name
2,6-dichloro-1-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-5-hydroxy-8-methylchromeno[2,3-b]pyrrol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

459.04877 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05605 200.5
[M+Na]+ 482.03799 215.1
[M+NH4]+ 477.08259 205.4
[M+K]+ 498.01193 212.4
[M-H]- 458.04149 203.9
[M+Na-2H]- 480.02344 199.9
[M]+ 459.04822 204.0
[M]- 459.04932 204.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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