CID 131752595

Sanguiin h7

Structural Information

Molecular Formula
C34H26O23
SMILES
C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=C(C5=C(C(=C(C=C5C(=O)O1)O)O)O)C(=C(C(=C4OC6=CC(=CC(=C6O)O)C(=O)O)O)O)O
InChI
InChI=1S/C34H26O23/c35-10-2-8(3-11(36)19(10)39)31(49)57-29-26(46)27-15(55-34(29)52)6-53-32(50)9-5-13(38)21(41)22(42)16(9)17-18(33(51)56-27)28(25(45)24(44)23(17)43)54-14-4-7(30(47)48)1-12(37)20(14)40/h1-5,15,26-27,29,34-46,52H,6H2,(H,47,48)
InChIKey
HXYRQUDFZHPNHQ-UHFFFAOYSA-N
Compound name
3,4-dihydroxy-5-[[3,4,5,11,13,21,22,23-octahydroxy-8,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2(7),3,5,19,21-hexaen-6-yl]oxy]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

802.0865 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.09378 274.6
[M+Na]+ 825.07572 279.9
[M-H]- 801.07922 274.2
[M+NH4]+ 820.12032 276.7
[M+K]+ 841.04966 268.9
[M+H-H2O]+ 785.08376 264.1
[M+HCOO]- 847.08470 277.7
[M+CH3COO]- 861.10035 280.7
[M+Na-2H]- 823.06117 295.9
[M]+ 802.08595 287.8
[M]- 802.08705 287.8
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.