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

1
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

literature stripe

Patent stripe

patents stripe