CID 101676239

Structural Information

Molecular Formula
C32H36O23S
SMILES
COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=O)C=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)CC(=O)O)O)O)O[S+](=O)(O)[O-])O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
InChI
InChI=1S/C32H36O23S/c1-47-16-3-11(4-17(48-2)23(16)38)29-18(52-31-28(43)26(41)24(39)19(9-33)53-31)7-13-14(50-29)5-12(34)6-15(13)51-32-30(55-56(44,45)46)27(42)25(40)20(54-32)10-49-22(37)8-21(35)36/h3-7,19-20,24-28,30-33,39-43H,8-10H2,1-2H3,(H3-,34,35,36,38,44,45,46)/t19-,20-,24-,25-,26+,27+,28-,30-,31-,32-/m1/s1
InChIKey
MFGOCOAPGVWNGS-CBCMAXNRSA-N
Compound name
None
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

820.1368 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 821.14408 258.4
[M+Na]+ 843.12602 262.9
[M-H]- 819.12952 260.1
[M+NH4]+ 838.17062 262.3
[M+K]+ 859.09996 256.6
[M+H-H2O]+ 803.13406 254.5
[M+HCOO]- 865.13500 263.7
[M+CH3COO]- 879.15065 267.1
[M+Na-2H]- 841.11147 290.0
[M]+ 820.13625 282.9
[M]- 820.13735 282.9
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.