PubChemLite - Leucettamol a (C30H52N2O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]([C@@H](CCCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C[C@H]([C@H](C)N)O)O)N

InChI

InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m0/s1

InChIKey

CXFKWMQQNSTRAS-MVRCMUOWSA-N

Compound name

(2S,3R,5Z,8Z,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-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]+	473.41018	225.1
[M+Na]+	495.39212	235.7
[M-H]-	471.39562	219.2
[M+NH4]+	490.43672	221.6
[M+K]+	511.36606	231.3
[M+H-H2O]+	455.40016	225.2
[M+HCOO]-	517.40110	222.9
[M+CH3COO]-	531.41675	241.1
[M+Na-2H]-	493.37757	221.0
[M]+	472.40235	215.7
[M]-	472.40345	215.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

473.41018

225.1

[M+Na]+

495.39212

235.7

[M-H]-

471.39562

219.2

[M+NH4]+

490.43672

221.6

[M+K]+

511.36606

231.3

[M+H-H2O]+

455.40016

225.2

[M+HCOO]-

517.40110

222.9

[M+CH3COO]-

531.41675

241.1

[M+Na-2H]-

493.37757

221.0

[M]+

472.40235

215.7

[M]-

472.40345

215.7

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

Leucettamol a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe