PubChemLite - Coldephnine (C25H39NO6)

Structural Information

Molecular Formula

SMILES

CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)O)COC

InChI

InChI=1S/C25H39NO6/c1-5-26-11-23(12-30-3)7-6-19(28)25-15-8-14-17(31-4)10-24(29,16(22(25)26)9-18(23)25)20(15)21(14)32-13(2)27/h14-22,28-29H,5-12H2,1-4H3

InChIKey

ZEBMMHUDQRRILP-UHFFFAOYSA-N

Compound name

[11-ethyl-8,16-dihydroxy-6-methoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate

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]+	450.28502	206.1
[M+Na]+	472.26696	209.1
[M-H]-	448.27046	204.1
[M+NH4]+	467.31156	226.8
[M+K]+	488.24090	204.0
[M+H-H2O]+	432.27500	199.5
[M+HCOO]-	494.27594	204.7
[M+CH3COO]-	508.29159	211.0
[M+Na-2H]-	470.25241	203.7
[M]+	449.27719	206.4
[M]-	449.27829	206.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.28502

206.1

[M+Na]+

472.26696

209.1

[M-H]-

448.27046

204.1

[M+NH4]+

467.31156

226.8

[M+K]+

488.24090

204.0

[M+H-H2O]+

432.27500

199.5

[M+HCOO]-

494.27594

204.7

[M+CH3COO]-

508.29159

211.0

[M+Na-2H]-

470.25241

203.7

[M]+

449.27719

206.4

[M]-

449.27829

206.4

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

Coldephnine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe