PubChemLite - Prorepensin (C35H44O5)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C(=C(C=C2)O)C/C=C(\C)/CCC=C(C)C)O)O)O)/C)C

InChI

InChI=1S/C35H44O5/c1-23(2)9-7-11-25(5)13-16-28-21-27(22-33(38)34(28)39)15-19-31(36)30-18-20-32(37)29(35(30)40)17-14-26(6)12-8-10-24(3)4/h9-10,13-15,18-22,37-40H,7-8,11-12,16-17H2,1-6H3/b19-15+,25-13+,26-14+

InChIKey

AMMAXRCDDGJGFY-VQHLIIBVSA-N

Compound name

(E)-1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxyphenyl]-3-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4,5-dihydroxyphenyl]prop-2-en-1-one

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]+	545.32613	238.7
[M+Na]+	567.30807	239.7
[M-H]-	543.31157	238.2
[M+NH4]+	562.35267	241.2
[M+K]+	583.28201	231.5
[M+H-H2O]+	527.31611	230.4
[M+HCOO]-	589.31705	246.9
[M+CH3COO]-	603.33270	249.6
[M+Na-2H]-	565.29352	224.6
[M]+	544.31830	239.6
[M]-	544.31940	239.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.32613

238.7

[M+Na]+

567.30807

239.7

[M-H]-

543.31157

238.2

[M+NH4]+

562.35267

241.2

[M+K]+

583.28201

231.5

[M+H-H2O]+

527.31611

230.4

[M+HCOO]-

589.31705

246.9

[M+CH3COO]-

603.33270

249.6

[M+Na-2H]-

565.29352

224.6

[M]+

544.31830

239.6

[M]-

544.31940

239.6

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

Prorepensin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe