PubChemLite - 3-hydroxyisorenieratene (C40H48O)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=C(C=C1)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2C)O)C)C)/C)/C)C

InChI

InChI=1S/C40H48O/c1-28(17-13-19-30(3)21-25-38-33(6)24-23-32(5)35(38)8)15-11-12-16-29(2)18-14-20-31(4)22-26-39-34(7)27-40(41)37(10)36(39)9/h11-27,41H,1-10H3/b12-11+,17-13+,18-14+,25-21+,26-22+,28-15+,29-16+,30-19+,31-20+

InChIKey

AATNFCIRDPNDRP-YRKVFUNNSA-N

Compound name

2,3,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,3,6-trimethylphenyl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]phenol

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]+	545.37782	239.0
[M+Na]+	567.35976	242.5
[M-H]-	543.36326	242.4
[M+NH4]+	562.40436	244.6
[M+K]+	583.33370	229.9
[M+H-H2O]+	527.36780	230.5
[M+HCOO]-	589.36874	251.1
[M+CH3COO]-	603.38439	257.8
[M+Na-2H]-	565.34521	224.3
[M]+	544.36999	240.2
[M]-	544.37109	240.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

545.37782

239.0

[M+Na]+

567.35976

242.5

[M-H]-

543.36326

242.4

[M+NH4]+

562.40436

244.6

[M+K]+

583.33370

229.9

[M+H-H2O]+

527.36780

230.5

[M+HCOO]-

589.36874

251.1

[M+CH3COO]-

603.38439

257.8

[M+Na-2H]-

565.34521

224.3

[M]+

544.36999

240.2

[M]-

544.37109

240.2

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

3-hydroxyisorenieratene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe