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 263.5
[M+Na]+ 825.07572 266.2
[M+NH4]+ 820.12032 265.8
[M+K]+ 841.04966 272.2
[M-H]- 801.07922 260.6
[M+Na-2H]- 823.06117 286.7
[M]+ 802.08595 264.2
[M]- 802.08705 264.2
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.