PubChemLite - (hydroxy-tetramethyl-dioxo-propyl-[?]yl) 3-chlorobenzoate (C29H29ClO8)

Structural Information

Molecular Formula

SMILES

CCCC1=CC(=O)OC2=C1C3=C([C@@H]([C@H](C(O3)(C)C)O)OC(=O)C4=CC(=CC=C4)Cl)C5=C2C(=O)[C@@H]([C@H](O5)C)C

InChI

InChI=1S/C29H29ClO8/c1-6-8-15-12-18(31)36-23-19(15)25-21(24-20(23)22(32)13(2)14(3)35-24)26(27(33)29(4,5)38-25)37-28(34)16-9-7-10-17(30)11-16/h7,9-14,26-27,33H,6,8H2,1-5H3/t13-,14-,26+,27-/m1/s1

InChIKey

IDCYHJZFBSYGSW-ZDWLSUPMSA-N

Compound name

[(5R,6S,10R,11R)-5-hydroxy-4,4,10,11-tetramethyl-12,16-dioxo-18-propyl-3,9,15-trioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),8(13),17-tetraen-6-yl] 3-chlorobenzoate

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]+	541.16238	229.6
[M+Na]+	563.14432	239.7
[M-H]-	539.14782	239.8
[M+NH4]+	558.18892	236.5
[M+K]+	579.11826	239.3
[M+H-H2O]+	523.15236	220.1
[M+HCOO]-	585.15330	233.2
[M+CH3COO]-	599.16895	253.6
[M+Na-2H]-	561.12977	228.9
[M]+	540.15455	240.0
[M]-	540.15565	240.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.16238

229.6

[M+Na]+

563.14432

239.7

[M-H]-

539.14782

239.8

[M+NH4]+

558.18892

236.5

[M+K]+

579.11826

239.3

[M+H-H2O]+

523.15236

220.1

[M+HCOO]-

585.15330

233.2

[M+CH3COO]-

599.16895

253.6

[M+Na-2H]-

561.12977

228.9

[M]+

540.15455

240.0

[M]-

540.15565

240.0

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

(hydroxy-tetramethyl-dioxo-propyl-[?]yl) 3-chlorobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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