Bolmantalate (C29H40O3)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)C45CC6CC(C4)CC(C6)C5)CCC7=CC(=O)CC[C@H]37

InChI

InChI=1S/C29H40O3/c1-28-9-8-23-22-5-3-21(30)13-20(22)2-4-24(23)25(28)6-7-26(28)32-27(31)29-14-17-10-18(15-29)12-19(11-17)16-29/h13,17-19,22-26H,2-12,14-16H2,1H3/t17?,18?,19?,22-,23+,24+,25-,26-,28-,29?/m0/s1

InChIKey

NCXAMLZZPQRJGY-PVAKYVEVSA-N

Compound name

[(8R,9S,10R,13S,14S,17S)-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] adamantane-1-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]+	437.305036	193.9
[M+Na]+	459.286978	189.5
[M-H]-	435.290484	190.4
[M+NH4]+	454.331583	213.5
[M+K]+	475.260918	181.7
[M+H-H2O]+	419.295020	180.1
[M+HCOO]-	481.295961	185.0
[M+CH3COO]-	495.311611	195.1
[M+Na-2H]-	457.272426	192.3
[M]+	436.29721142	184.9
[M]-	436.29830858	184.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.305036

193.9

[M+Na]+

459.286978

189.5

[M-H]-

435.290484

190.4

[M+NH4]+

454.331583

213.5

[M+K]+

475.260918

181.7

[M+H-H2O]+

419.295020

180.1

[M+HCOO]-

481.295961

185.0

[M+CH3COO]-

495.311611

195.1

[M+Na-2H]-

457.272426

192.3

[M]+

436.29721142

184.9

[M]-

436.29830858

184.9

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

Bolmantalate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe