CID 54676084

Benzoic acid, 2-[[(11ar,14r,15r,15as,17ar)-1,9,11,11a,13,14,15,15a,17,17a-decahydro-2,3,4,5,6,13-hexahydroxy-9,17-dioxo-14-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-15-[(3,4,5-trihydroxybenzoyl)oxy]dibenzo[g,i]pyrano[3,2-b][1,5]dioxacycloundecin-7-yl]oxy]-3,4,5-trihydroxy-

Structural Information

Molecular Formula
C42H34O26
SMILES
C1[C@@H]2C(=C(C(=C1O)O)O)C3=C(C(=C(C=C3C(=O)OC[C@@H]4[C@H]([C@@H]([C@H](C(O4)O)CC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)OC2=O)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O
InChI
InChI=1S/C42H34O26/c43-16(10-1-17(44)27(50)18(45)2-10)7-15-36(67-39(60)11-3-19(46)28(51)20(47)4-11)37-24(66-42(15)63)9-64-40(61)13-8-23(65-35-14(38(58)59)6-22(49)30(53)34(35)57)31(54)33(56)26(13)25-12(41(62)68-37)5-21(48)29(52)32(25)55/h1-4,6,8,12,15,24,36-37,42,44-57,63H,5,7,9H2,(H,58,59)/t12-,15-,24-,36-,37-,42?/m1/s1
InChIKey
NDYYYPQYFPZVNE-PZNKHSRWSA-N
Compound name
2-[[(7R,10S,11R,12R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-12-[2-oxo-2-(3,4,5-trihydroxyphenyl)ethyl]-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,19,21-pentaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.13385 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.14113 297.8
[M+Na]+ 977.12307 304.2
[M-H]- 953.12657 300.4
[M+NH4]+ 972.16767 300.9
[M+K]+ 993.09701 291.8
[M+H-H2O]+ 937.13111 287.3
[M+HCOO]- 999.13205 301.3
[M+CH3COO]- 1013.1477 303.6
[M+Na-2H]- 975.10852 321.3
[M]+ 954.13330 313.8
[M]- 954.13440 313.8
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.