PubChemLite - Integracin c (C35H52O6)

Structural Information

Molecular Formula

SMILES

CCC/C=C/CCCCCCC1=C(C(=CC(=C1)O)O)C(=O)OC(CCC)CCCCCCCC2=CC(=CC(=C2)O)O

InChI

InChI=1S/C35H52O6/c1-3-5-6-7-8-9-10-13-16-20-28-24-31(38)26-33(39)34(28)35(40)41-32(18-4-2)21-17-14-11-12-15-19-27-22-29(36)25-30(37)23-27/h6-7,22-26,32,36-39H,3-5,8-21H2,1-2H3/b7-6+

InChIKey

LYMWNVVWPGMTHS-VOTSOKGWSA-N

Compound name

11-(3,5-dihydroxyphenyl)undecan-4-yl 2,4-dihydroxy-6-[(E)-undec-7-enyl]benzoate

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]+	569.38368	248.8
[M+Na]+	591.36562	247.9
[M-H]-	567.36912	247.3
[M+NH4]+	586.41022	250.1
[M+K]+	607.33956	240.8
[M+H-H2O]+	551.37366	238.5
[M+HCOO]-	613.37460	259.2
[M+CH3COO]-	627.39025	251.7
[M+Na-2H]-	589.35107	238.6
[M]+	568.37585	255.4
[M]-	568.37695	255.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.38368

248.8

[M+Na]+

591.36562

247.9

[M-H]-

567.36912

247.3

[M+NH4]+

586.41022

250.1

[M+K]+

607.33956

240.8

[M+H-H2O]+

551.37366

238.5

[M+HCOO]-

613.37460

259.2

[M+CH3COO]-

627.39025

251.7

[M+Na-2H]-

589.35107

238.6

[M]+

568.37585

255.4

[M]-

568.37695

255.4

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

Integracin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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