PubChemLite - Vertine (C26H29NO5)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C2C(=C1)[C@@H]3C[C@H](C[C@@H]4N3CCCC4)OC(=O)/C=C\C5=CC2=C(C=C5)O)OC

InChI

InChI=1S/C26H29NO5/c1-30-24-14-19-20(15-25(24)31-2)22-13-18(12-17-5-3-4-10-27(17)22)32-26(29)9-7-16-6-8-23(28)21(19)11-16/h6-9,11,14-15,17-18,22,28H,3-5,10,12-13H2,1-2H3/b9-7-/t17-,18+,22+/m1/s1

InChIKey

WCZWUYYJZVBKDZ-VMSBZHFZSA-N

Compound name

(1S,13Z,17S,19R)-9-hydroxy-4,5-dimethoxy-16-oxa-24-azapentacyclo[15.7.1.18,12.02,7.019,24]hexacosa-2,4,6,8,10,12(26),13-heptaen-15-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]+	436.21184	202.4
[M+Na]+	458.19378	207.2
[M-H]-	434.19728	201.4
[M+NH4]+	453.23838	210.4
[M+K]+	474.16772	204.3
[M+H-H2O]+	418.20182	195.4
[M+HCOO]-	480.20276	207.2
[M+CH3COO]-	494.21841	207.7
[M+Na-2H]-	456.17923	204.8
[M]+	435.20401	200.0
[M]-	435.20511	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.21184

202.4

[M+Na]+

458.19378

207.2

[M-H]-

434.19728

201.4

[M+NH4]+

453.23838

210.4

[M+K]+

474.16772

204.3

[M+H-H2O]+

418.20182

195.4

[M+HCOO]-

480.20276

207.2

[M+CH3COO]-

494.21841

207.7

[M+Na-2H]-

456.17923

204.8

[M]+

435.20401

200.0

[M]-

435.20511

200.0

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

Vertine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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