PubChemLite - 25-azacycloartenol (C29H51N)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCN(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CCCC5(C)C)C)C

InChI

InChI=1S/C29H51N/c1-21(10-8-19-30(6)7)22-13-16-27(5)24-12-11-23-25(2,3)14-9-15-28(23)20-29(24,28)18-17-26(22,27)4/h21-24H,8-20H2,1-7H3/t21-,22-,23+,24+,26-,27+,28-,29+/m1/s1

InChIKey

XTIVLZHYUMCAGL-KEZXGBEYSA-N

Compound name

(4R)-N,N-dimethyl-4-[(1S,3R,8S,11S,12S,15R,16R)-7,7,12,16-tetramethyl-15-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]pentan-1-amine

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]+	414.40944	203.2
[M+Na]+	436.39138	206.5
[M-H]-	412.39488	209.2
[M+NH4]+	431.43598	222.8
[M+K]+	452.36532	204.0
[M+H-H2O]+	396.39942	196.6
[M+HCOO]-	458.40036	207.7
[M+CH3COO]-	472.41601	209.5
[M+Na-2H]-	434.37683	201.0
[M]+	413.40161	202.0
[M]-	413.40271	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.40944

203.2

[M+Na]+

436.39138

206.5

[M-H]-

412.39488

209.2

[M+NH4]+

431.43598

222.8

[M+K]+

452.36532

204.0

[M+H-H2O]+

396.39942

196.6

[M+HCOO]-

458.40036

207.7

[M+CH3COO]-

472.41601

209.5

[M+Na-2H]-

434.37683

201.0

[M]+

413.40161

202.0

[M]-

413.40271

202.0

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

25-azacycloartenol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe