PubChemLite - Schembl2837007 (C40H60O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC(C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/CC(C)CC/C=C(\C)/CC/C=C(/C)\CO)/C)/C

InChI

InChI=1S/C40H60O2/c1-31(18-12-20-33(3)21-13-22-34(4)23-15-25-36(6)30-41)16-10-11-17-32(2)19-14-24-35(5)26-27-39-37(7)28-38(42)29-40(39,8)9/h10-12,14,16-19,22,24-27,33,38,41-42H,13,15,20-21,23,28-30H2,1-9H3/b11-10+,18-12+,19-14+,27-26+,31-16+,32-17+,34-22+,35-24+,36-25-

InChIKey

UWHQAAQADRCURG-NSEUENQWSA-N

Compound name

4-[(1E,3E,5E,7E,9E,11E,13E,19E,23Z)-25-hydroxy-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,19,23-nonaenyl]-3,5,5-trimethylcyclohex-3-en-1-ol

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]+	573.46663	250.1
[M+Na]+	595.44857	248.1
[M-H]-	571.45207	232.1
[M+NH4]+	590.49317	242.3
[M+K]+	611.42251	236.4
[M+H-H2O]+	555.45661	244.1
[M+HCOO]-	617.45755	239.8
[M+CH3COO]-	631.47320	258.1
[M+Na-2H]-	593.43402	232.8
[M]+	572.45880	233.1
[M]-	572.45990	233.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.46663

250.1

[M+Na]+

595.44857

248.1

[M-H]-

571.45207

232.1

[M+NH4]+

590.49317

242.3

[M+K]+

611.42251

236.4

[M+H-H2O]+

555.45661

244.1

[M+HCOO]-

617.45755

239.8

[M+CH3COO]-

631.47320

258.1

[M+Na-2H]-

593.43402

232.8

[M]+

572.45880

233.1

[M]-

572.45990

233.1

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

Schembl2837007

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe