PubChemLite - 1678540-23-2 (C54H63NO2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1(CC2=C(C3=CC=CC=C3C=C2C4=CC(=CC(=C4)C(C)(C)C)C(C)(C)C)C5=C(C1)C(=CC6=CC=CC=C65)C7=CC(=CC(=C7)C(C)(C)C)C(C)(C)C)N

InChI

InChI=1S/C54H63NO2/c1-14-57-49(56)54(55)31-45-43(35-23-37(50(2,3)4)29-38(24-35)51(5,6)7)27-33-19-15-17-21-41(33)47(45)48-42-22-18-16-20-34(42)28-44(46(48)32-54)36-25-39(52(8,9)10)30-40(26-36)53(11,12)13/h15-30H,14,31-32,55H2,1-13H3

InChIKey

OFQRRYWBRKQBEI-UHFFFAOYSA-N

Compound name

ethyl 13-amino-10,16-bis(3,5-ditert-butylphenyl)pentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene-13-carboxylate

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]+	758.49318	300.6
[M+Na]+	780.47512	304.0
[M-H]-	756.47862	311.5
[M+NH4]+	775.51972	302.2
[M+K]+	796.44906	303.3
[M+H-H2O]+	740.48316	289.4
[M+HCOO]-	802.48410	302.9
[M+CH3COO]-	816.49975	294.9
[M+Na-2H]-	778.46057	299.0
[M]+	757.48535	301.7
[M]-	757.48645	301.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

758.49318

300.6

[M+Na]+

780.47512

304.0

[M-H]-

756.47862

311.5

[M+NH4]+

775.51972

302.2

[M+K]+

796.44906

303.3

[M+H-H2O]+

740.48316

289.4

[M+HCOO]-

802.48410

302.9

[M+CH3COO]-

816.49975

294.9

[M+Na-2H]-

778.46057

299.0

[M]+

757.48535

301.7

[M]-

757.48645

301.7

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

1678540-23-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe