PubChemLite - Triangulyne f (C34H46O3)

Structural Information

Molecular Formula

SMILES

C#C[C@@H](/C=C/CCCCCCCCC/C=C\C#CCCCCCCCC[C@@H](C#CC#CC#CCO)O)O

InChI

InChI=1S/C34H46O3/c1-2-33(36)29-25-21-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-22-26-30-34(37)31-27-23-20-24-28-32-35/h1,3,5,25,29,33-37H,4,6,8,10-19,21-22,26,30,32H2/b5-3-,29-25+/t33-,34-/m0/s1

InChIKey

JCNUILFNAPAXSL-LWJQYYSHSA-N

Compound name

(8S,19Z,30E,32R)-tetratriaconta-19,30-dien-2,4,6,17,33-pentayne-1,8,32-triol

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]+	503.35198	154.0
[M+Na]+	525.33392	156.4
[M-H]-	501.33742	156.6
[M+NH4]+	520.37852	155.2
[M+K]+	541.30786	154.6
[M+H-H2O]+	485.34196	150.5
[M+HCOO]-	547.34290	153.1
[M+CH3COO]-	561.35855	253.2
[M+Na-2H]-	523.31937	151.0
[M]+	502.34415	151.8
[M]-	502.34525	151.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.35198

154.0

[M+Na]+

525.33392

156.4

[M-H]-

501.33742

156.6

[M+NH4]+

520.37852

155.2

[M+K]+

541.30786

154.6

[M+H-H2O]+

485.34196

150.5

[M+HCOO]-

547.34290

153.1

[M+CH3COO]-

561.35855

253.2

[M+Na-2H]-

523.31937

151.0

[M]+

502.34415

151.8

[M]-

502.34525

151.8

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

Triangulyne f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe