PubChemLite - 271579-12-5 (C35H30O17)

Structural Information

Molecular Formula

SMILES

C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC=CC=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C35H30O17/c36-17(7-6-13-4-2-1-3-5-13)25-18(37)8-14(9-19(25)38)50-35-31(46)30(45)32-22(51-35)12-49-33(47)15-10-20(39)26(41)28(43)23(15)24-16(34(48)52-32)11-21(40)27(42)29(24)44/h1-5,8-11,22,30-32,35,37-46H,6-7,12H2

InChIKey

UJNCWORGHSATHA-UHFFFAOYSA-N

Compound name

13-[3,5-dihydroxy-4-(3-phenylpropanoyl)phenoxy]-3,4,5,11,12,21,22,23-octahydroxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaene-8,18-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	723.15558	269.4
[M+Na]+	745.13752	275.4
[M-H]-	721.14102	266.9
[M+NH4]+	740.18212	271.2
[M+K]+	761.11146	263.8
[M+H-H2O]+	705.14556	256.0
[M+HCOO]-	767.14650	272.4
[M+CH3COO]-	781.16215	275.6
[M+Na-2H]-	743.12297	289.0
[M]+	722.14775	284.9
[M]-	722.14885	284.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

723.15558

269.4

[M+Na]+

745.13752

275.4

[M-H]-

721.14102

266.9

[M+NH4]+

740.18212

271.2

[M+K]+

761.11146

263.8

[M+H-H2O]+

705.14556

256.0

[M+HCOO]-

767.14650

272.4

[M+CH3COO]-

781.16215

275.6

[M+Na-2H]-

743.12297

289.0

[M]+

722.14775

284.9

[M]-

722.14885

284.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

271579-12-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe