CID 157009992

Valolaginic acid

Structural Information

Molecular Formula
C41H30O28
SMILES
C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6O)O)O)C(C(C(=O)O2)CC(=O)O)C(C(=O)O)O)C(=O)O3)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI
InChI=1S/C41H30O28/c42-8-1-5-12(23(48)21(8)46)13-6(2-9(43)22(47)24(13)49)39(62)67-33-10(4-65-37(5)60)66-38(61)7(3-11(44)45)14(30(55)36(58)59)15-18-16(26(51)31(56)25(15)50)17-19-20(28(53)32(57)27(17)52)29(54)34(68-41(19)64)35(33)69-40(18)63/h1-2,7,10,14,29-30,33-35,42-43,46-57H,3-4H2,(H,44,45)(H,58,59)
InChIKey
PSPMKMHPOPULBF-UHFFFAOYSA-N
Compound name
2-[23-(carboxymethyl)-7,8,9,12,13,14,26,27,28,31,32,33,42-tridecahydroxy-4,17,22,36,40-pentaoxo-3,18,21,37,39-pentaoxaoctacyclo[23.13.3.134,38.02,20.05,10.011,16.029,41.030,35]dotetraconta-5,7,9,11,13,15,25,27,29(41),30(35),31,33-dodecaen-24-yl]-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

970.09235 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.09963 290.0
[M+Na]+ 993.08157 295.3
[M+NH4]+ 988.12617 293.7
[M+K]+ 1009.0555 302.6
[M-H]- 969.08507 290.5
[M+Na-2H]- 991.06702 310.2
[M]+ 970.09180 292.6
[M]- 970.09290 292.6
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

patents stripe