PubChemLite - 144209-33-6 (C27H46N2O2)

Structural Information

Molecular Formula

SMILES

CC12CCC3C(C1CC(C2O)N4CCCC4)CCC5C3(CC(C(C5)O)N6CCCC6)C

InChI

InChI=1S/C27H46N2O2/c1-26-10-9-20-19(21(26)16-22(25(26)31)28-11-3-4-12-28)8-7-18-15-24(30)23(17-27(18,20)2)29-13-5-6-14-29/h18-25,30-31H,3-17H2,1-2H3

InChIKey

BYFWHQOQVWTTLG-UHFFFAOYSA-N

Compound name

10,13-dimethyl-2,16-dipyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol

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]+	431.36321	213.7
[M+Na]+	453.34515	214.0
[M-H]-	429.34865	217.7
[M+NH4]+	448.38975	230.7
[M+K]+	469.31909	206.5
[M+H-H2O]+	413.35319	205.2
[M+HCOO]-	475.35413	213.6
[M+CH3COO]-	489.36978	217.4
[M+Na-2H]-	451.33060	201.2
[M]+	430.35538	199.5
[M]-	430.35648	199.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

431.36321

213.7

[M+Na]+

453.34515

214.0

[M-H]-

429.34865

217.7

[M+NH4]+

448.38975

230.7

[M+K]+

469.31909

206.5

[M+H-H2O]+

413.35319

205.2

[M+HCOO]-

475.35413

213.6

[M+CH3COO]-

489.36978

217.4

[M+Na-2H]-

451.33060

201.2

[M]+

430.35538

199.5

[M]-

430.35648

199.5

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

144209-33-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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