PubChemLite - 1-[acetyl-bis(hydroxymethyl)-diphenyl-[?]yl]ethanone (C28H30N2O4)

Structural Information

Molecular Formula

SMILES

CC(=O)N1C2C3[C@@H](C4(C1C5C4N(C3C2([C@@H]5C6=CC=CC=C6)CO)C(=O)C)CO)C7=CC=CC=C7

InChI

InChI=1S/C28H30N2O4/c1-15(33)29-23-19-21(17-9-5-3-6-10-17)27(13-31)24(29)20-22(18-11-7-4-8-12-18)28(23,14-32)25(19)30(16(2)34)26(20)27/h3-12,19-26,31-32H,13-14H2,1-2H3/t19?,20?,21-,22+,23?,24?,25?,26?,27?,28?

InChIKey

TWAKWIDBBATZIP-FJTCQKHVSA-N

Compound name

1-[(6S,12R)-9-acetyl-1,5-bis(hydroxymethyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecan-3-yl]ethanone

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]+	459.22783	250.1
[M+Na]+	481.20977	248.6
[M-H]-	457.21327	247.8
[M+NH4]+	476.25437	251.5
[M+K]+	497.18371	250.1
[M+H-H2O]+	441.21781	229.0
[M+HCOO]-	503.21875	243.8
[M+CH3COO]-	517.23440	249.2
[M+Na-2H]-	479.19522	247.7
[M]+	458.22000	267.4
[M]-	458.22110	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.22783

250.1

[M+Na]+

481.20977

248.6

[M-H]-

457.21327

247.8

[M+NH4]+

476.25437

251.5

[M+K]+

497.18371

250.1

[M+H-H2O]+

441.21781

229.0

[M+HCOO]-

503.21875

243.8

[M+CH3COO]-

517.23440

249.2

[M+Na-2H]-

479.19522

247.7

[M]+

458.22000

267.4

[M]-

458.22110

267.4

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

1-[acetyl-bis(hydroxymethyl)-diphenyl-[?]yl]ethanone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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