PubChemLite - Remangiflavanone b (C25H28O6)

Structural Information

Molecular Formula

SMILES

CC(=C)CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C

InChI

InChI=1S/C25H28O6/c1-13(2)5-6-15(14(3)4)9-18-20(28)11-21(29)24-22(30)12-23(31-25(18)24)17-8-7-16(26)10-19(17)27/h7-8,10-11,15,23,26-29H,1,3,5-6,9,12H2,2,4H3/t15-,23+/m1/s1

InChIKey

CBIZXZGHIBJYRA-CMJOXMDJSA-N

Compound name

(2S)-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R)-5-methyl-2-prop-1-en-2-ylhex-5-enyl]-2,3-dihydrochromen-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]+	425.19588	202.8
[M+Na]+	447.17782	207.5
[M-H]-	423.18132	205.4
[M+NH4]+	442.22242	209.8
[M+K]+	463.15176	203.5
[M+H-H2O]+	407.18586	195.2
[M+HCOO]-	469.18680	211.6
[M+CH3COO]-	483.20245	227.1
[M+Na-2H]-	445.16327	197.3
[M]+	424.18805	202.5
[M]-	424.18915	202.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.19588

202.8

[M+Na]+

447.17782

207.5

[M-H]-

423.18132

205.4

[M+NH4]+

442.22242

209.8

[M+K]+

463.15176

203.5

[M+H-H2O]+

407.18586

195.2

[M+HCOO]-

469.18680

211.6

[M+CH3COO]-

483.20245

227.1

[M+Na-2H]-

445.16327

197.3

[M]+

424.18805

202.5

[M]-

424.18915

202.5

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

Remangiflavanone b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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