PubChemLite - 144177-30-0 (C29H33N3O)

Structural Information

Molecular Formula

SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CC[C@@H]4[C@@]3(CC5=CN6C7=CC=CC=C7N=C6N=C5C4)C

InChI

InChI=1S/C29H33N3O/c1-4-29(33)14-12-22-20-10-9-19-15-24-18(16-27(19,2)21(20)11-13-28(22,29)3)17-32-25-8-6-5-7-23(25)30-26(32)31-24/h1,5-8,17,19-22,33H,9-16H2,2-3H3/t19-,20+,21-,22-,27-,28-,29-/m0/s1

InChIKey

AIIXYCDTEGICEE-HZVAOYAWSA-N

Compound name

(3S,4S,7S,8R,11S,12R,15S)-8-ethynyl-3,7-dimethyl-18,20,27-triazaheptacyclo[15.11.0.03,15.04,12.07,11.019,27.021,26]octacosa-1(28),17,19,21,23,25-hexaen-8-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]+	440.26964	210.1
[M+Na]+	462.25158	223.5
[M-H]-	438.25508	210.2
[M+NH4]+	457.29618	227.1
[M+K]+	478.22552	203.0
[M+H-H2O]+	422.25962	191.3
[M+HCOO]-	484.26056	209.5
[M+CH3COO]-	498.27621	214.7
[M+Na-2H]-	460.23703	207.4
[M]+	439.26181	200.5
[M]-	439.26291	200.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.26964

210.1

[M+Na]+

462.25158

223.5

[M-H]-

438.25508

210.2

[M+NH4]+

457.29618

227.1

[M+K]+

478.22552

203.0

[M+H-H2O]+

422.25962

191.3

[M+HCOO]-

484.26056

209.5

[M+CH3COO]-

498.27621

214.7

[M+Na-2H]-

460.23703

207.4

[M]+

439.26181

200.5

[M]-

439.26291

200.5

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

144177-30-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe