PubChemLite - Tubulosine (C29H37N3O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=C(CCN4)C6=C(N5)C=CC(=C6)O)OC)OC

InChI

InChI=1S/C29H37N3O3/c1-4-17-16-32-10-8-18-13-27(34-2)28(35-3)15-22(18)26(32)12-19(17)11-25-29-21(7-9-30-25)23-14-20(33)5-6-24(23)31-29/h5-6,13-15,17,19,25-26,30-31,33H,4,7-12,16H2,1-3H3/t17-,19-,25+,26-/m0/s1

InChIKey

JRVWIILYWSBUMC-PRUVNFMMSA-N

Compound name

(1R)-1-[[(2S,3R,11bS)-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]methyl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-6-ol

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]+	476.29076	219.9
[M+Na]+	498.27270	224.4
[M-H]-	474.27620	220.8
[M+NH4]+	493.31730	227.1
[M+K]+	514.24664	215.3
[M+H-H2O]+	458.28074	208.4
[M+HCOO]-	520.28168	222.6
[M+CH3COO]-	534.29733	223.7
[M+Na-2H]-	496.25815	216.4
[M]+	475.28293	215.6
[M]-	475.28403	215.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.29076

219.9

[M+Na]+

498.27270

224.4

[M-H]-

474.27620

220.8

[M+NH4]+

493.31730

227.1

[M+K]+

514.24664

215.3

[M+H-H2O]+

458.28074

208.4

[M+HCOO]-

520.28168

222.6

[M+CH3COO]-

534.29733

223.7

[M+Na-2H]-

496.25815

216.4

[M]+

475.28293

215.6

[M]-

475.28403

215.6

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

Tubulosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe