PubChemLite - Be 14106 (C27H37NO3)

Structural Information

Molecular Formula

SMILES

CCC/C=C/CC1C/C=C\C=C(/C=C\C=C/C(C(/C=C(\C=C/C=C\C(=O)N1)/C)O)O)\C

InChI

InChI=1S/C27H37NO3/c1-4-5-6-7-17-24-18-11-8-14-22(2)15-9-12-19-25(29)26(30)21-23(3)16-10-13-20-27(31)28-24/h6-16,19-21,24-26,29-30H,4-5,17-18H2,1-3H3,(H,28,31)/b7-6+,11-8-,15-9-,16-10-,19-12-,20-13-,22-14-,23-21-

InChIKey

ALYLZDHKQZUVDF-SFDMNNJASA-N

Compound name

(3Z,5Z,7Z,11Z,13Z,15Z,17Z)-20-[(E)-hex-2-enyl]-9,10-dihydroxy-7,15-dimethyl-1-azacycloicosa-3,5,7,11,13,15,17-heptaen-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]+	424.28462	205.7
[M+Na]+	446.26656	210.1
[M-H]-	422.27006	204.1
[M+NH4]+	441.31116	209.7
[M+K]+	462.24050	203.2
[M+H-H2O]+	406.27460	201.5
[M+HCOO]-	468.27554	218.8
[M+CH3COO]-	482.29119	212.6
[M+Na-2H]-	444.25201	201.2
[M]+	423.27679	199.2
[M]-	423.27789	199.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.28462

205.7

[M+Na]+

446.26656

210.1

[M-H]-

422.27006

204.1

[M+NH4]+

441.31116

209.7

[M+K]+

462.24050

203.2

[M+H-H2O]+

406.27460

201.5

[M+HCOO]-

468.27554

218.8

[M+CH3COO]-

482.29119

212.6

[M+Na-2H]-

444.25201

201.2

[M]+

423.27679

199.2

[M]-

423.27789

199.2

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

Be 14106

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe