CID 154699988

Ns00117704

Structural Information

Molecular Formula
C37H31BrO9
SMILES
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C6=CC=C(C=C6)C7=CC=C(C=C7)Br
InChI
InChI=1S/C37H31BrO9/c38-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-33(26-7-3-4-8-28(26)45-36(29)44)46-37-32(41)30(39)31(40)34(47-37)35(42)43/h1-16,23,27,30-32,34,37,39-41H,17-18H2,(H,42,43)/t23?,27?,30-,31-,32+,34-,37?/m0/s1
InChIKey
UGNYAZFBDKONOJ-WMNBIHONSA-N
Compound name
(2S,3S,4S,5R)-6-[3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-oxochromen-4-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

698.1152 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 699.12248 263.3
[M+Na]+ 721.10442 266.0
[M-H]- 697.10792 276.3
[M+NH4]+ 716.14902 260.5
[M+K]+ 737.07836 260.7
[M+H-H2O]+ 681.11246 255.5
[M+HCOO]- 743.11340 264.6
[M+CH3COO]- 757.12905 266.3
[M+Na-2H]- 719.08987 258.2
[M]+ 698.11465 278.1
[M]- 698.11575 278.1
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

No patent data available for this compound.