PubChemLite - 138355-97-2 (C28H28FNO7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC(=C(C=C24)OC)OC)NC5=CC=C(C=C5)F

InChI

InChI=1S/C28H28FNO7/c1-33-20-11-17-18(12-21(20)34-2)26(30-16-7-5-15(29)6-8-16)19-13-37-28(32)25(19)24(17)14-9-22(35-3)27(31)23(10-14)36-4/h5-12,19,24-26,30-31H,13H2,1-4H3/t19-,24+,25-,26+/m0/s1

InChIKey

CSADSJIFHRWKJO-QNMIOERPSA-N

Compound name

(3aS,4S,9R,9aR)-4-(4-fluoroanilino)-9-(4-hydroxy-3,5-dimethoxyphenyl)-6,7-dimethoxy-3a,4,9,9a-tetrahydro-3H-benzo[f][2]benzofuran-1-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]+	510.19225	222.1
[M+Na]+	532.17419	229.4
[M-H]-	508.17769	232.2
[M+NH4]+	527.21879	230.1
[M+K]+	548.14813	226.8
[M+H-H2O]+	492.18223	211.5
[M+HCOO]-	554.18317	236.8
[M+CH3COO]-	568.19882	248.9
[M+Na-2H]-	530.15964	219.3
[M]+	509.18442	227.5
[M]-	509.18552	227.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

510.19225

222.1

[M+Na]+

532.17419

229.4

[M-H]-

508.17769

232.2

[M+NH4]+

527.21879

230.1

[M+K]+

548.14813

226.8

[M+H-H2O]+

492.18223

211.5

[M+HCOO]-

554.18317

236.8

[M+CH3COO]-

568.19882

248.9

[M+Na-2H]-

530.15964

219.3

[M]+

509.18442

227.5

[M]-

509.18552

227.5

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

138355-97-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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