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	219.8
[M+Na]+	497.29862	220.4
[M-H]-	473.30212	224.2
[M+NH4]+	492.34322	227.7
[M+K]+	513.27256	216.5
[M+H-H2O]+	457.30666	212.7
[M+HCOO]-	519.30760	222.7
[M+CH3COO]-	533.32325	240.7
[M+Na-2H]-	495.28407	209.0
[M]+	474.30885	210.9
[M]-	474.30995	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.31668

219.8

[M+Na]+

497.29862

220.4

[M-H]-

473.30212

224.2

[M+NH4]+

492.34322

227.7

[M+K]+

513.27256

216.5

[M+H-H2O]+

457.30666

212.7

[M+HCOO]-

519.30760

222.7

[M+CH3COO]-

533.32325

240.7

[M+Na-2H]-

495.28407

209.0

[M]+

474.30885

210.9

[M]-

474.30995

210.9

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