PubChemLite - Schembl9907042 (C30H49NO8)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1C[C@H](OC1=O)[C@H](C[C@@H](C(C)C)C(C2=CC(=C(C=C2)OC)OCCCOC)O)NC(=O)OC(C)(C)C

InChI

InChI=1S/C30H49NO8/c1-18(2)21(27(32)20-11-12-24(36-9)26(15-20)37-14-10-13-35-8)16-23(31-29(34)39-30(5,6)7)25-17-22(19(3)4)28(33)38-25/h11-12,15,18-19,21-23,25,27,32H,10,13-14,16-17H2,1-9H3,(H,31,34)/t21-,22-,23-,25-,27?/m0/s1

InChIKey

LNEJMHYXEHINSY-KTEHOTQVSA-N

Compound name

tert-butyl N-[(1S,3S)-3-[hydroxy-[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-4-methyl-1-[(2S,4S)-5-oxo-4-propan-2-yloxolan-2-yl]pentyl]carbamate

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]+	552.35308	237.6
[M+Na]+	574.33502	235.6
[M-H]-	550.33852	241.6
[M+NH4]+	569.37962	241.5
[M+K]+	590.30896	237.8
[M+H-H2O]+	534.34306	230.3
[M+HCOO]-	596.34400	247.5
[M+CH3COO]-	610.35965	256.4
[M+Na-2H]-	572.32047	227.6
[M]+	551.34525	245.6
[M]-	551.34635	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

552.35308

237.6

[M+Na]+

574.33502

235.6

[M-H]-

550.33852

241.6

[M+NH4]+

569.37962

241.5

[M+K]+

590.30896

237.8

[M+H-H2O]+

534.34306

230.3

[M+HCOO]-

596.34400

247.5

[M+CH3COO]-

610.35965

256.4

[M+Na-2H]-

572.32047

227.6

[M]+

551.34525

245.6

[M]-

551.34635

245.6

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

Schembl9907042

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe