PubChemLite - Bu-4514n (C27H42N2O5)

Structural Information

Molecular Formula

SMILES

CC1CCC2C(C1)C=C(C(C2(C)/C(=C/3\C(=O)CNC3=O)/O)CC(C)OC4CCC(C(O4)C)N)C

InChI

InChI=1S/C27H42N2O5/c1-14-6-7-19-18(10-14)11-15(2)20(12-16(3)33-23-9-8-21(28)17(4)34-23)27(19,5)25(31)24-22(30)13-29-26(24)32/h11,14,16-21,23,31H,6-10,12-13,28H2,1-5H3,(H,29,32)/b25-24-

InChIKey

NKWRHFUPAYVQCE-IZHYLOQSSA-N

Compound name

(3Z)-3-[[2-[2-(5-amino-6-methyloxan-2-yl)oxypropyl]-1,3,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-hydroxymethylidene]pyrrolidine-2,4-dione

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]+	475.31668	218.1
[M+Na]+	497.29862	223.1
[M+NH4]+	492.34322	223.2
[M+K]+	513.27256	219.6
[M-H]-	473.30212	221.2
[M+Na-2H]-	495.28407	216.0
[M]+	474.30885	219.1
[M]-	474.30995	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.31668

218.1

[M+Na]+

497.29862

223.1

[M+NH4]+

492.34322

223.2

[M+K]+

513.27256

219.6

[M-H]-

473.30212

221.2

[M+Na-2H]-

495.28407

216.0

[M]+

474.30885

219.1

[M]-

474.30995

219.1

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

Bu-4514n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe