PubChemLite - 138355-88-1 (C26H24FNO7)

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)O)O)NC5=CC=C(C=C5)F

InChI

InChI=1S/C26H24FNO7/c1-33-20-7-12(8-21(34-2)25(20)31)22-15-9-18(29)19(30)10-16(15)24(17-11-35-26(32)23(17)22)28-14-5-3-13(27)4-6-14/h3-10,17,22-24,28-31H,11H2,1-2H3/t17-,22+,23-,24+/m0/s1

InChIKey

NATXYXCFDCVATR-QQJYNPJZSA-N

Compound name

(3aS,4S,9R,9aR)-4-(4-fluoroanilino)-6,7-dihydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-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]+	482.16098	212.5
[M+Na]+	504.14292	219.9
[M-H]-	480.14642	220.4
[M+NH4]+	499.18752	220.4
[M+K]+	520.11686	216.3
[M+H-H2O]+	464.15096	203.0
[M+HCOO]-	526.15190	225.0
[M+CH3COO]-	540.16755	239.6
[M+Na-2H]-	502.12837	210.2
[M]+	481.15315	214.1
[M]-	481.15425	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.16098

212.5

[M+Na]+

504.14292

219.9

[M-H]-

480.14642

220.4

[M+NH4]+

499.18752

220.4

[M+K]+

520.11686

216.3

[M+H-H2O]+

464.15096

203.0

[M+HCOO]-

526.15190

225.0

[M+CH3COO]-

540.16755

239.6

[M+Na-2H]-

502.12837

210.2

[M]+

481.15315

214.1

[M]-

481.15425

214.1

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

138355-88-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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