PubChemLite - Ec 617-901-5 (C32H33FO9S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)CC3=CC=C(S3)C4=CC=C(C=C4)F

InChI

InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3/t27-,29+,30-,31+,32+/m1/s1

InChIKey

XYBGJUIUCFENGS-IFUGWHCZSA-N

Compound name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxan-2-yl]methyl acetate

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]+	613.19018	244.6
[M+Na]+	635.17212	247.4
[M-H]-	611.17562	256.1
[M+NH4]+	630.21672	246.9
[M+K]+	651.14606	247.0
[M+H-H2O]+	595.18016	234.6
[M+HCOO]-	657.18110	253.4
[M+CH3COO]-	671.19675	261.2
[M+Na-2H]-	633.15757	233.8
[M]+	612.18235	253.6
[M]-	612.18345	253.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.19018

244.6

[M+Na]+

635.17212

247.4

[M-H]-

611.17562

256.1

[M+NH4]+

630.21672

246.9

[M+K]+

651.14606

247.0

[M+H-H2O]+

595.18016

234.6

[M+HCOO]-

657.18110

253.4

[M+CH3COO]-

671.19675

261.2

[M+Na-2H]-

633.15757

233.8

[M]+

612.18235

253.6

[M]-

612.18345

253.6

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

Ec 617-901-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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