CID 475265

(3,4,5-trihydroxybenzoyl) heptahydroxy-(hydroxymethyl)-pentamethyl-dioxo-[?]carboxylate

Structural Information

Molecular Formula
C51H58O18
SMILES
C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC(=O)C6=CC(=C(C(=C6)O)O)O)C)(C[C@H]([C@H]7[C@]3(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)CO)O)C
InChI
InChI=1S/C51H58O18/c1-46(2)10-12-50(45(66)69-42(63)22-14-27(53)36(58)28(54)15-22)13-11-48(4)25(26(50)18-46)6-7-32-47(3)19-31(57)41-51(20-52,33(47)8-9-49(32,48)5)21-67-43(64)23-16-29(55)37(59)39(61)34(23)35-24(44(65)68-41)17-30(56)38(60)40(35)62/h6,14-17,26,31-33,41,52-62H,7-13,18-21H2,1-5H3/t26-,31+,32+,33+,41-,47+,48+,49+,50-,51-/m0/s1
InChIKey
IWLKUGADZLDVCP-LCMVSYOGSA-N
Compound name
(3,4,5-trihydroxybenzoyl) (1S,2R,5R,6S,9S,14S,18R,19R,21R,22R)-21,27,28,29,32,33,34-heptahydroxy-1-(hydroxymethyl)-5,6,12,12,19-pentamethyl-24,37-dioxo-23,38-dioxaoctacyclo[20.17.0.02,19.05,18.06,15.09,14.025,30.031,36]nonatriaconta-15,25,27,29,31,33,35-heptaene-9-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

958.3623 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.36958 322.4
[M+Na]+ 981.35152 328.9
[M-H]- 957.35502 320.7
[M+NH4]+ 976.39612 323.8
[M+K]+ 997.32546 310.3
[M+H-H2O]+ 941.35956 308.6
[M+HCOO]- 1003.3605 323.9
[M+CH3COO]- 1017.3762 325.8
[M+Na-2H]- 979.33697 340.1
[M]+ 958.36175 335.8
[M]- 958.36285 335.8
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.