PubChemLite - 228851-54-5 (C28H27NO7)

Structural Information

Molecular Formula

SMILES

CC(=O)O[C@@H]1[C@@H](C(OC2=CC(=C3C(=C12)N(C4=CC5=CC=CC=C5C=C4C3=O)C)OC)(C)C)OC(=O)C

InChI

InChI=1S/C28H27NO7/c1-14(30)34-26-23-21(36-28(3,4)27(26)35-15(2)31)13-20(33-6)22-24(23)29(5)19-12-17-10-8-7-9-16(17)11-18(19)25(22)32/h7-13,26-27H,1-6H3/t26-,27-/m0/s1

InChIKey

OASYWNFOHKQIGI-SVBPBHIXSA-N

Compound name

[(5S,6S)-6-acetyloxy-11-methoxy-2,7,7-trimethyl-13-oxo-8-oxa-2-azapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3,9,11,14,16,18,20-octaen-5-yl] acetate

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]+	490.18602	217.1
[M+Na]+	512.16796	233.4
[M+NH4]+	507.21256	224.5
[M+K]+	528.14190	224.4
[M-H]-	488.17146	221.1
[M+Na-2H]-	510.15341	220.0
[M]+	489.17819	220.9
[M]-	489.17929	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.18602

217.1

[M+Na]+

512.16796

233.4

[M+NH4]+

507.21256

224.5

[M+K]+

528.14190

224.4

[M-H]-

488.17146

221.1

[M+Na-2H]-

510.15341

220.0

[M]+

489.17819

220.9

[M]-

489.17929

220.9

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

228851-54-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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