CID 16130370

Isoschimawalin a

Structural Information

Molecular Formula
C55H34O35
SMILES
C1C(C(C(=O)OC2=CC(=C(C(=C2C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)OC4=C(C(=C(C=C4C(=O)O)O)O)O)C(C(C=O)OC(=O)C5=CC(=C(C(=C5OC6=C(C7=C8C(=C6)C(=O)OC9=C8C(=CC(=C9O)O)C(=O)O7)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O
InChI
InChI=1S/C55H34O35/c56-9-27(87-54(81)16-6-21(61)36(67)43(74)45(16)84-25-7-14-30-29-13(52(79)90-48(30)39(25)70)4-22(62)37(68)47(29)89-53(14)80)46(88-50(77)11-1-17(57)33(64)18(58)2-11)31-23(63)10-83-51(78)12-3-19(59)34(65)40(71)28(12)32-24(86-55(31)82)8-26(38(69)41(32)72)85-44-15(49(75)76)5-20(60)35(66)42(44)73/h1-9,23,27,31,46,57-74H,10H2,(H,75,76)
InChIKey
QHUFBIOFLFOWEC-UHFFFAOYSA-N
Compound name
2-[[3,4,11,17,18,19-hexahydroxy-9,14-dioxo-10-[3-oxo-1-(3,4,5-trihydroxybenzoyl)oxy-2-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxypropyl]-8,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-5-yl]oxy]-3,4,5-trihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1254.088 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1255.0953 337.0
[M+Na]+ 1277.0772 347.1
[M-H]- 1253.0807 347.1
[M+NH4]+ 1272.1218 343.0
[M+K]+ 1293.0512 332.0
[M+H-H2O]+ 1237.0853 331.5
[M+HCOO]- 1299.0862 342.3
[M+CH3COO]- 1313.1019 343.3
[M+Na-2H]- 1275.0627 360.8
[M]+ 1254.0875 360.0
[M]- 1254.0885 360.0
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

No patent data available for this compound.