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 261.3
[M+Na]+ 839.05495 261.6
[M+NH4]+ 834.09955 262.0
[M+K]+ 855.02889 271.3
[M-H]- 815.05845 256.9
[M+Na-2H]- 837.04040 282.4
[M]+ 816.06518 260.4
[M]- 816.06628 260.4
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.