PubChemLite - Nsc634700 (C38H60O10)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)C1C(=O)C(C23C1(CCCCCCCCCC2)C(C(=O)C3C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)OC(C)(C)C

InChI

InChI=1S/C38H60O10/c1-33(2,3)45-29(41)23-27(39)24(30(42)46-34(4,5)6)38-22-20-18-16-14-13-15-17-19-21-37(23,38)25(31(43)47-35(7,8)9)28(40)26(38)32(44)48-36(10,11)12/h23-26H,13-22H2,1-12H3

InChIKey

LRIAYTIBCPILLM-UHFFFAOYSA-N

Compound name

tetratert-butyl 14,17-dioxotricyclo[10.3.3.01,12]octadecane-13,15,16,18-tetracarboxylate

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]+	677.42592	239.9
[M+Na]+	699.40786	237.8
[M-H]-	675.41136	242.1
[M+NH4]+	694.45246	252.9
[M+K]+	715.38180	241.4
[M+H-H2O]+	659.41590	244.9
[M+HCOO]-	721.41684	255.6
[M+CH3COO]-	735.43249	265.6
[M+Na-2H]-	697.39331	238.1
[M]+	676.41809	241.9
[M]-	676.41919	241.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

677.42592

239.9

[M+Na]+

699.40786

237.8

[M-H]-

675.41136

242.1

[M+NH4]+

694.45246

252.9

[M+K]+

715.38180

241.4

[M+H-H2O]+

659.41590

244.9

[M+HCOO]-

721.41684

255.6

[M+CH3COO]-

735.43249

265.6

[M+Na-2H]-

697.39331

238.1

[M]+

676.41809

241.9

[M]-

676.41919

241.9

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

Nsc634700

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe