CID 157010026

Brevilagin i

Structural Information

Molecular Formula
C34H24O24
SMILES
C1=C2C(C3=C(C(=C(C=C3C(=O)O[C@@H]4[C@@H]5[C@@H]([C@H](O[C@H]4OC(=O)C6=CC(=C(C(=C6C7C(=CC(=O)C(C7=O)(O)O)C(=O)O5)O)O)O)CO)OC2=O)O)O)O)C(=O)C(C1=O)(O)O
InChI
InChI=1S/C34H24O24/c35-5-12-23-24-25(57-28(46)6-1-10(36)19(40)21(42)15(6)17-8(29(47)55-23)3-13(38)33(50,51)26(17)44)32(54-12)58-31(49)7-2-11(37)20(41)22(43)16(7)18-9(30(48)56-24)4-14(39)34(52,53)27(18)45/h1-4,12,17-18,23-25,32,35-37,40-43,50-53H,5H2/t12-,17?,18?,23-,24+,25-,32+/m1/s1
InChIKey
AYNMLAODZDEPLH-ZJMIEWIGSA-N
Compound name
(1S,3R,4R,21R,22S)-10,10,14,15,16,28,28,32,33,34-decahydroxy-3-(hydroxymethyl)-2,5,20,23,38-pentaoxaheptacyclo[19.17.0.04,22.07,12.013,18.025,30.031,36]octatriaconta-7,13,15,17,25,31,33,35-octaene-6,9,11,19,24,27,29,37-octone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

816.06573 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 817.07301 271.6
[M+Na]+ 839.05495 275.5
[M-H]- 815.05845 267.5
[M+NH4]+ 834.09955 272.0
[M+K]+ 855.02889 260.5
[M+H-H2O]+ 799.06299 264.7
[M+HCOO]- 861.06393 273.2
[M+CH3COO]- 875.07958 276.3
[M+Na-2H]- 837.04040 290.4
[M]+ 816.06518 277.3
[M]- 816.06628 277.3
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.