PubChemLite - 866030-35-5 (C30H49NO7)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H]1C[C@H](OC1=O)[C@H](C[C@H](CC2=CC(=C(C=C2)OC)OCCCOC)C(C)C)NC(=O)OC(C)(C)C

InChI

InChI=1S/C30H49NO7/c1-19(2)22(15-21-11-12-25(35-9)27(16-21)36-14-10-13-34-8)17-24(31-29(33)38-30(5,6)7)26-18-23(20(3)4)28(32)37-26/h11-12,16,19-20,22-24,26H,10,13-15,17-18H2,1-9H3,(H,31,33)/t22-,23-,24-,26-/m0/s1

InChIKey

CYUJPKOZIGBPOO-IGRGDXOOSA-N

Compound name

tert-butyl N-[(1S,3S)-3-[[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]+	536.35818	236.5
[M+Na]+	558.34012	235.6
[M-H]-	534.34362	241.9
[M+NH4]+	553.38472	242.0
[M+K]+	574.31406	236.8
[M+H-H2O]+	518.34816	228.8
[M+HCOO]-	580.34910	248.6
[M+CH3COO]-	594.36475	255.5
[M+Na-2H]-	556.32557	227.5
[M]+	535.35035	245.5
[M]-	535.35145	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.35818

236.5

[M+Na]+

558.34012

235.6

[M-H]-

534.34362

241.9

[M+NH4]+

553.38472

242.0

[M+K]+

574.31406

236.8

[M+H-H2O]+

518.34816

228.8

[M+HCOO]-

580.34910

248.6

[M+CH3COO]-

594.36475

255.5

[M+Na-2H]-

556.32557

227.5

[M]+

535.35035

245.5

[M]-

535.35145

245.5

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

866030-35-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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