PubChemLite - Petrosin (C30H50N2O2)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN2CCC[C@@H]3[C@@H]2[C@@H](C1=O)CCCCC[C@@H]4CCCN5[C@H]4[C@H](CCCCC3)C(=O)[C@H](C5)C

InChI

InChI=1S/C30H50N2O2/c1-21-19-31-17-9-13-23-11-6-4-8-16-26-28-24(14-10-18-32(28)20-22(2)30(26)34)12-5-3-7-15-25(27(23)31)29(21)33/h21-28H,3-20H2,1-2H3/t21-,22-,23+,24+,25-,26-,27+,28+/m0/s1

InChIKey

OCNVVYBTRKWBCO-JUZPTULESA-N

Compound name

(1R,7S,9S,15R,21S,23S,29R,30R)-9,23-dimethyl-11,25-diazapentacyclo[19.7.1.17,11.025,29.015,30]triacontane-8,22-dione

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]+	471.39452	221.8
[M+Na]+	493.37646	217.3
[M-H]-	469.37996	217.8
[M+NH4]+	488.42106	226.8
[M+K]+	509.35040	211.6
[M+H-H2O]+	453.38450	212.7
[M+HCOO]-	515.38544	214.6
[M+CH3COO]-	529.40109	220.9
[M+Na-2H]-	491.36191	211.9
[M]+	470.38669	202.1
[M]-	470.38779	202.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.39452

221.8

[M+Na]+

493.37646

217.3

[M-H]-

469.37996

217.8

[M+NH4]+

488.42106

226.8

[M+K]+

509.35040

211.6

[M+H-H2O]+

453.38450

212.7

[M+HCOO]-

515.38544

214.6

[M+CH3COO]-

529.40109

220.9

[M+Na-2H]-

491.36191

211.9

[M]+

470.38669

202.1

[M]-

470.38779

202.1

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

Petrosin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe