PubChemLite - 138355-93-8 (C29H30FNO7)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1OC)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/C29H30FNO7/c1-33-21-12-18-19(13-22(21)34-2)27(31-17-8-6-16(30)7-9-17)20-14-38-29(32)26(20)25(18)15-10-23(35-3)28(37-5)24(11-15)36-4/h6-13,20,25-27,31H,14H2,1-5H3/t20-,25+,26-,27+/m0/s1

InChIKey

HZUKZDZKIJGDAH-ULBKPHCJSA-N

Compound name

(3aS,4S,9R,9aR)-4-(4-fluoroanilino)-6,7-dimethoxy-9-(3,4,5-trimethoxyphenyl)-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]+	524.20788	227.0
[M+Na]+	546.18982	234.2
[M-H]-	522.19332	238.1
[M+NH4]+	541.23442	235.0
[M+K]+	562.16376	232.1
[M+H-H2O]+	506.19786	215.8
[M+HCOO]-	568.19880	242.8
[M+CH3COO]-	582.21445	253.6
[M+Na-2H]-	544.17527	223.9
[M]+	523.20005	234.3
[M]-	523.20115	234.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.20788

227.0

[M+Na]+

546.18982

234.2

[M-H]-

522.19332

238.1

[M+NH4]+

541.23442

235.0

[M+K]+

562.16376

232.1

[M+H-H2O]+

506.19786

215.8

[M+HCOO]-

568.19880

242.8

[M+CH3COO]-

582.21445

253.6

[M+Na-2H]-

544.17527

223.9

[M]+

523.20005

234.3

[M]-

523.20115

234.3

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

138355-93-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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