PubChemLite - Merocyclophane b (C36H54O5)

Structural Information

Molecular Formula

SMILES

CCCC[C@H]1CCCCC[C@H](C2=CC(=O)C(=C(C2=O)O)[C@H](CCCCC[C@H](C3=CC(=C1C(=C3)O)O)C)CCCC)C

InChI

InChI=1S/C36H54O5/c1-5-7-17-26-19-13-10-12-16-25(4)29-23-32(39)34(36(41)35(29)40)27(18-8-6-2)20-14-9-11-15-24(3)28-21-30(37)33(26)31(38)22-28/h21-27,37-38,41H,5-20H2,1-4H3/t24-,25-,26+,27+/m1/s1

InChIKey

CRPYYHQISGFROO-XDZXDJIYSA-N

Compound name

(2S,8R,13S,19R)-2,13-dibutyl-11,22,23-trihydroxy-8,19-dimethyltricyclo[18.2.2.29,12]hexacosa-1(23),9(26),11,20(24),21-pentaene-10,25-dione

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]+	567.40438	262.5
[M+Na]+	589.38632	249.0
[M-H]-	565.38982	234.3
[M+NH4]+	584.43092	263.1
[M+K]+	605.36026	249.5
[M+H-H2O]+	549.39436	262.7
[M+HCOO]-	611.39530	242.5
[M+CH3COO]-	625.41095	251.3
[M+Na-2H]-	587.37177	256.1
[M]+	566.39655	255.5
[M]-	566.39765	255.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.40438

262.5

[M+Na]+

589.38632

249.0

[M-H]-

565.38982

234.3

[M+NH4]+

584.43092

263.1

[M+K]+

605.36026

249.5

[M+H-H2O]+

549.39436

262.7

[M+HCOO]-

611.39530

242.5

[M+CH3COO]-

625.41095

251.3

[M+Na-2H]-

587.37177

256.1

[M]+

566.39655

255.5

[M]-

566.39765

255.5

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

Merocyclophane b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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