Orb1696375 (C30H22O8)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C(C2=CC=C(C=C2)O)[C@H](C3=COC4=C(C3=O)C=CC(=C4)O)C(=O)C5=C(C=C(C=C5)O)O)O

InChI

InChI=1S/C30H22O8/c31-18-5-1-16(2-6-18)27(17-3-7-19(32)8-4-17)28(30(37)22-11-9-20(33)13-25(22)35)24-15-38-26-14-21(34)10-12-23(26)29(24)36/h1-15,27-28,31-35H/t28-/m0/s1

InChIKey

ZPIXFZZVVJUNDO-NDEPHWFRSA-N

Compound name

3-[(2R)-1-(2,4-dihydroxyphenyl)-3,3-bis(4-hydroxyphenyl)-1-oxopropan-2-yl]-7-hydroxychromen-4-one

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]+	511.138746	219.3
[M+Na]+	533.120688	223.9
[M-H]-	509.124194	227.6
[M+NH4]+	528.165293	220.3
[M+K]+	549.094628	221.2
[M+H-H2O]+	493.128730	208.0
[M+HCOO]-	555.129671	229.8
[M+CH3COO]-	569.145321	225.0
[M+Na-2H]-	531.106136	217.6
[M]+	510.13092142	219.6
[M]-	510.13201858	219.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.138746

219.3

[M+Na]+

533.120688

223.9

[M-H]-

509.124194

227.6

[M+NH4]+

528.165293

220.3

[M+K]+

549.094628

221.2

[M+H-H2O]+

493.128730

208.0

[M+HCOO]-

555.129671

229.8

[M+CH3COO]-

569.145321

225.0

[M+Na-2H]-

531.106136

217.6

[M]+

510.13092142

219.6

[M]-

510.13201858

219.6

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

Orb1696375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe