PubChemLite - 135804-48-7 (C46H46Cl2N4O8)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OCCN4CCN(CC4)CCOC(=O)CC5=C(N(C6=C5C=C(C=C6)OC)C(=O)C7=CC=C(C=C7)Cl)C

InChI

InChI=1S/C46H46Cl2N4O8/c1-29-37(39-25-35(57-3)13-15-41(39)51(29)45(55)31-5-9-33(47)10-6-31)27-43(53)59-23-21-49-17-19-50(20-18-49)22-24-60-44(54)28-38-30(2)52(42-16-14-36(58-4)26-40(38)42)46(56)32-7-11-34(48)12-8-32/h5-16,25-26H,17-24,27-28H2,1-4H3

InChIKey

ASFWKQNOTGDUOB-UHFFFAOYSA-N

Compound name

2-[4-[2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxyethyl]piperazin-1-yl]ethyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate

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]+	853.27658	290.5
[M+Na]+	875.25852	293.1
[M-H]-	851.26202	302.2
[M+NH4]+	870.30312	283.1
[M+K]+	891.23246	289.3
[M+H-H2O]+	835.26656	276.1
[M+HCOO]-	897.26750	289.2
[M+CH3COO]-	911.28315	298.6
[M+Na-2H]-	873.24397	277.8
[M]+	852.26875	304.2
[M]-	852.26985	304.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

853.27658

290.5

[M+Na]+

875.25852

293.1

[M-H]-

851.26202

302.2

[M+NH4]+

870.30312

283.1

[M+K]+

891.23246

289.3

[M+H-H2O]+

835.26656

276.1

[M+HCOO]-

897.26750

289.2

[M+CH3COO]-

911.28315

298.6

[M+Na-2H]-

873.24397

277.8

[M]+

852.26875

304.2

[M]-

852.26985

304.3

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

135804-48-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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