PubChemLite - 11-o-demethyl-17-o-deacetylvindolinium cation (C22H28N2O5)

Structural Information

Molecular Formula

SMILES

CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2O)(C(=O)OC)O)N(C5=C4C=CC(=C5)O)C

InChI

InChI=1S/C22H28N2O5/c1-4-20-8-5-10-24-11-9-21(16(20)24)14-7-6-13(25)12-15(14)23(2)17(21)22(28,18(20)26)19(27)29-3/h5-8,12,16-18,25-26,28H,4,9-11H2,1-3H3/t16-,17+,18+,20+,21+,22-/m0/s1

InChIKey

MNCVVTFLNVITRD-RLFCDOPRSA-N

Compound name

methyl (1R,9R,10S,11R,12R,19R)-12-ethyl-5,10,11-trihydroxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate

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]+	401.20711	195.3
[M+Na]+	423.18905	203.2
[M-H]-	399.19255	195.9
[M+NH4]+	418.23365	215.2
[M+K]+	439.16299	197.8
[M+H-H2O]+	383.19709	189.0
[M+HCOO]-	445.19803	201.5
[M+CH3COO]-	459.21368	203.1
[M+Na-2H]-	421.17450	195.6
[M]+	400.19928	196.2
[M]-	400.20038	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

401.20711

195.3

[M+Na]+

423.18905

203.2

[M-H]-

399.19255

195.9

[M+NH4]+

418.23365

215.2

[M+K]+

439.16299

197.8

[M+H-H2O]+

383.19709

189.0

[M+HCOO]-

445.19803

201.5

[M+CH3COO]-

459.21368

203.1

[M+Na-2H]-

421.17450

195.6

[M]+

400.19928

196.2

[M]-

400.20038

196.2

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

11-o-demethyl-17-o-deacetylvindolinium cation

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe