PubChemLite - Nsc643702 (C31H34Cl2O6)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1Cl)C(=CCC23CC4CC(C2)CC(C4)C3)C5=CC(=C(C(=C5)Cl)OC)C(=O)OC)C(=O)OC

InChI

InChI=1S/C31H34Cl2O6/c1-36-27-23(29(34)38-3)10-20(12-25(27)32)22(21-11-24(30(35)39-4)28(37-2)26(33)13-21)5-6-31-14-17-7-18(15-31)9-19(8-17)16-31/h5,10-13,17-19H,6-9,14-16H2,1-4H3

InChIKey

KYIMPFSYQBTNFQ-UHFFFAOYSA-N

Compound name

methyl 5-[3-(1-adamantyl)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)prop-1-enyl]-3-chloro-2-methoxybenzoate

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]+	573.18048	231.7
[M+Na]+	595.16242	232.9
[M-H]-	571.16592	231.4
[M+NH4]+	590.20702	243.7
[M+K]+	611.13636	229.1
[M+H-H2O]+	555.17046	223.3
[M+HCOO]-	617.17140	224.7
[M+CH3COO]-	631.18705	257.9
[M+Na-2H]-	593.14787	231.4
[M]+	572.17265	242.2
[M]-	572.17375	242.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.18048

231.7

[M+Na]+

595.16242

232.9

[M-H]-

571.16592

231.4

[M+NH4]+

590.20702

243.7

[M+K]+

611.13636

229.1

[M+H-H2O]+

555.17046

223.3

[M+HCOO]-

617.17140

224.7

[M+CH3COO]-

631.18705

257.9

[M+Na-2H]-

593.14787

231.4

[M]+

572.17265

242.2

[M]-

572.17375

242.2

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

Nsc643702

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe