PubChemLite - Benzyloxy-hydroxy-tetramethyl-[?]one (C30H37NO4)

Structural Information

Molecular Formula

SMILES

C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=C5C(=C4O3)CNC5=O)OCC6=CC=CC=C6)C)CC[C@@H](C2(C)C)O

InChI

InChI=1S/C30H37NO4/c1-18-10-11-24-28(2,3)25(32)12-13-30(24)29(18,4)15-21-23(34-17-19-8-6-5-7-9-19)14-20-22(26(21)35-30)16-31-27(20)33/h5-9,14,18,24-25,32H,10-13,15-17H2,1-4H3,(H,31,33)/t18-,24-,25-,29+,30-/m0/s1

InChIKey

QDFDUOFVQKXUIT-OETPTZMGSA-N

Compound name

(1S,13R,14S,17S,19S)-19-hydroxy-13,14,18,18-tetramethyl-10-phenylmethoxy-2-oxa-6-azapentacyclo[11.8.0.01,17.03,11.04,8]henicosa-3,8,10-trien-7-one

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]+	476.27953	218.4
[M+Na]+	498.26147	224.3
[M-H]-	474.26497	224.1
[M+NH4]+	493.30607	233.1
[M+K]+	514.23541	218.0
[M+H-H2O]+	458.26951	206.9
[M+HCOO]-	520.27045	221.7
[M+CH3COO]-	534.28610	224.1
[M+Na-2H]-	496.24692	216.9
[M]+	475.27170	214.5
[M]-	475.27280	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.27953

218.4

[M+Na]+

498.26147

224.3

[M-H]-

474.26497

224.1

[M+NH4]+

493.30607

233.1

[M+K]+

514.23541

218.0

[M+H-H2O]+

458.26951

206.9

[M+HCOO]-

520.27045

221.7

[M+CH3COO]-

534.28610

224.1

[M+Na-2H]-

496.24692

216.9

[M]+

475.27170

214.5

[M]-

475.27280

214.5

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

Benzyloxy-hydroxy-tetramethyl-[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe