Nsc669697 (C34H52O5)

Structural Information

Molecular Formula

SMILES

CCCC1=CC=C(OC1=O)C(C)C(/C(=C/C/C=C(\C)/C/C(=C/C(=C/CC(C(C)C(/C(=C/C)/C)O)O)/C)/C)/C)O

InChI

InChI=1S/C34H52O5/c1-10-13-29-17-19-31(39-34(29)38)28(9)33(37)26(7)15-12-14-22(3)20-24(5)21-23(4)16-18-30(35)27(8)32(36)25(6)11-2/h11,14-17,19,21,27-28,30,32-33,35-37H,10,12-13,18,20H2,1-9H3/b22-14+,23-16+,24-21+,25-11+,26-15+

InChIKey

OTNYCNDIGKWKTO-RCXJYNBZSA-N

Compound name

3-propyl-6-[(4E,7E,10E,12E,18E)-3,15,17-trihydroxy-4,8,10,12,16,18-hexamethylicosa-4,7,10,12,18-pentaen-2-yl]pyran-2-one

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]+	541.388776	241.4
[M+Na]+	563.370718	228.6
[M-H]-	539.374224	218.8
[M+NH4]+	558.415323	227.6
[M+K]+	579.344658	234.6
[M+H-H2O]+	523.378760	234.3
[M+HCOO]-	585.379701	212.4
[M+CH3COO]-	599.395351	251.8
[M+Na-2H]-	561.356166	223.8
[M]+	540.38095142	214.8
[M]-	540.38204858	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.388776

241.4

[M+Na]+

563.370718

228.6

[M-H]-

539.374224

218.8

[M+NH4]+

558.415323

227.6

[M+K]+

579.344658

234.6

[M+H-H2O]+

523.378760

234.3

[M+HCOO]-

585.379701

212.4

[M+CH3COO]-

599.395351

251.8

[M+Na-2H]-

561.356166

223.8

[M]+

540.38095142

214.8

[M]-

540.38204858

214.8

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

Nsc669697

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe