CID 54721833

Brn 0505589

Structural Information

Molecular Formula
C28H34N2O10
SMILES
CC1=CC=C(N1)C(=O)O[C@H]2[C@H]([C@@H](OC([C@@H]2OC)(C)C)OC3=C(C4=C(C=C3)C(=C(C(=O)O4)NC(=O)C(C)C)O)C)O
InChI
InChI=1S/C28H34N2O10/c1-12(2)24(33)30-18-19(31)15-9-11-17(14(4)21(15)38-26(18)35)37-27-20(32)22(23(36-7)28(5,6)40-27)39-25(34)16-10-8-13(3)29-16/h8-12,20,22-23,27,29,31-32H,1-7H3,(H,30,33)/t20-,22+,23-,27-/m1/s1
InChIKey
KVEIBVYCTNFVQB-FLRRRYEYSA-N
Compound name
[(3R,4S,5R,6R)-5-hydroxy-6-[4-hydroxy-8-methyl-3-(2-methylpropanoylamino)-2-oxochromen-7-yl]oxy-3-methoxy-2,2-dimethyloxan-4-yl] 5-methyl-1H-pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

558.2214 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.22868 231.1
[M+Na]+ 581.21062 236.9
[M-H]- 557.21412 239.1
[M+NH4]+ 576.25522 234.0
[M+K]+ 597.18456 238.5
[M+H-H2O]+ 541.21866 223.0
[M+HCOO]- 603.21960 241.4
[M+CH3COO]- 617.23525 255.3
[M+Na-2H]- 579.19607 226.5
[M]+ 558.22085 239.6
[M]- 558.22195 239.6
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

patents stripe