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
2
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]+ 699.122476 263.3
[M+Na]+ 721.104418 266.0
[M-H]- 697.107924 276.3
[M+NH4]+ 716.149023 260.5
[M+K]+ 737.078358 260.7
[M+H-H2O]+ 681.112460 255.5
[M+HCOO]- 743.113401 264.6
[M+CH3COO]- 757.129051 266.3
[M+Na-2H]- 719.089866 258.2
[M]+ 698.11465142 278.1
[M]- 698.11574858 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.