CID 54721830

Brn 0469969

Structural Information

Molecular Formula
C31H30Cl2N2O10
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)C5=C(C=CC=C5Cl)Cl)O)C)O
InChI
InChI=1S/C31H30Cl2N2O10/c1-13-9-11-18(34-13)28(39)44-25-23(37)30(45-31(3,4)26(25)41-5)42-19-12-10-15-22(36)21(29(40)43-24(15)14(19)2)35-27(38)20-16(32)7-6-8-17(20)33/h6-12,23,25-26,30,34,36-37H,1-5H3,(H,35,38)/t23-,25+,26-,30-/m1/s1
InChIKey
TYXZECYMDWIDOC-CPPKFOPJSA-N
Compound name
[(3R,4S,5R,6R)-6-[3-[(2,6-dichlorobenzoyl)amino]-4-hydroxy-8-methyl-2-oxochromen-7-yl]oxy-5-hydroxy-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

0
Patents

660.12775 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 661.13503 247.8
[M+Na]+ 683.11697 256.1
[M-H]- 659.12047 259.1
[M+NH4]+ 678.16157 248.4
[M+K]+ 699.09091 256.0
[M+H-H2O]+ 643.12501 239.7
[M+HCOO]- 705.12595 250.3
[M+CH3COO]- 719.14160 268.3
[M+Na-2H]- 681.10242 242.9
[M]+ 660.12720 260.5
[M]- 660.12830 260.5
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.