PubChemLite - 63732-93-4 (C25H28N2O5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C(=O)CN2CC[C@]34CCCC[C@H]3[C@H]2CC5=C4C=C(C=C5)O)[N+](=O)[O-]

InChI

InChI=1S/C25H28N2O5/c1-32-24-8-6-17(13-22(24)27(30)31)23(29)15-26-11-10-25-9-3-2-4-19(25)21(26)12-16-5-7-18(28)14-20(16)25/h5-8,13-14,19,21,28H,2-4,9-12,15H2,1H3/t19-,21+,25+/m0/s1

InChIKey

NVXSTAYMFPDPGU-PIBDYAPNSA-N

Compound name

2-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-(4-methoxy-3-nitrophenyl)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]+	437.20711	202.9
[M+Na]+	459.18905	203.8
[M-H]-	435.19255	207.2
[M+NH4]+	454.23365	212.5
[M+K]+	475.16299	195.1
[M+H-H2O]+	419.19709	195.6
[M+HCOO]-	481.19803	211.6
[M+CH3COO]-	495.21368	225.1
[M+Na-2H]-	457.17450	206.0
[M]+	436.19928	196.6
[M]-	436.20038	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.20711

202.9

[M+Na]+

459.18905

203.8

[M-H]-

435.19255

207.2

[M+NH4]+

454.23365

212.5

[M+K]+

475.16299

195.1

[M+H-H2O]+

419.19709

195.6

[M+HCOO]-

481.19803

211.6

[M+CH3COO]-

495.21368

225.1

[M+Na-2H]-

457.17450

206.0

[M]+

436.19928

196.6

[M]-

436.20038

196.6

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

63732-93-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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