CID 16167186

Vescalagincarboxylic acid

Structural Information

Molecular Formula
C42H26O27
SMILES
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)O)O)O)O)O)O)O)O)O)C(=O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C42H26O27/c43-8-1-5-12(25(49)22(8)46)13-6(2-9(44)23(47)26(13)50)40(62)67-34-11(4-65-38(5)60)66-39(61)7-3-10(45)24(48)27(51)14(7)15-19-16(29(53)32(56)28(15)52)17-20-18(31(55)33(57)30(17)54)21(37(58)59)35(68-41(20)63)36(34)69-42(19)64/h1-3,11,21,34-36,43-57H,4H2,(H,58,59)
InChIKey
ZTOKIAYQNMCRRX-UHFFFAOYSA-N
Compound name
7,8,9,12,13,14,25,26,27,30,31,32,35,36,37-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaene-46-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

962.06616 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 963.07344 293.1
[M+Na]+ 985.05538 303.4
[M-H]- 961.05888 292.2
[M+NH4]+ 980.09998 295.9
[M+K]+ 1001.0293 283.1
[M+H-H2O]+ 945.06342 285.6
[M+HCOO]- 1007.0644 296.5
[M+CH3COO]- 1021.0800 298.6
[M+Na-2H]- 983.04083 308.2
[M]+ 962.06561 307.6
[M]- 962.06671 307.6
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

No patent data available for this compound.