PubChemLite - 1079083-63-8 (C27H29ClO10)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C27H29ClO10/c1-14(29)34-13-23-25(35-15(2)30)27(37-17(4)32)26(36-16(3)31)24(38-23)19-7-10-22(28)20(12-19)11-18-5-8-21(33)9-6-18/h5-10,12,23-27,33H,11,13H2,1-4H3/t23-,24+,25-,26+,27+/m1/s1

InChIKey

IPPDHWALLUPDNH-MMKSVXGCSA-N

Compound name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[(4-hydroxyphenyl)methyl]phenyl]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]+	549.15218	220.9
[M+Na]+	571.13412	225.1
[M-H]-	547.13762	229.7
[M+NH4]+	566.17872	224.3
[M+K]+	587.10806	225.5
[M+H-H2O]+	531.14216	212.2
[M+HCOO]-	593.14310	229.8
[M+CH3COO]-	607.15875	247.9
[M+Na-2H]-	569.11957	214.4
[M]+	548.14435	230.8
[M]-	548.14545	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.15218

220.9

[M+Na]+

571.13412

225.1

[M-H]-

547.13762

229.7

[M+NH4]+

566.17872

224.3

[M+K]+

587.10806

225.5

[M+H-H2O]+

531.14216

212.2

[M+HCOO]-

593.14310

229.8

[M+CH3COO]-

607.15875

247.9

[M+Na-2H]-

569.11957

214.4

[M]+

548.14435

230.8

[M]-

548.14545

230.8

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

1079083-63-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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