PubChemLite - Iridal (C30H50O3)

Structural Information

Molecular Formula

SMILES

CC(=CCC/C(=C/CC/C(=C/CC[C@]1([C@@H](/C(=C(/C)\C=O)/CC[C@]1(C)O)CCCO)C)/C)/C)C

InChI

InChI=1S/C30H50O3/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-19-29(6)28(17-11-21-31)27(26(5)22-32)18-20-30(29,7)33/h12,14,16,22,28,31,33H,8-11,13,15,17-21H2,1-7H3/b24-14+,25-16+,27-26-/t28-,29+,30+/m1/s1

InChIKey

KWHXMASXPBOSRE-JKIIOOKNSA-N

Compound name

(2Z)-2-[(2R,3S,4S)-4-hydroxy-2-(3-hydroxypropyl)-3,4-dimethyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]cyclohexylidene]propanal

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]+	459.38328	217.5
[M+Na]+	481.36522	217.6
[M-H]-	457.36872	215.2
[M+NH4]+	476.40982	229.1
[M+K]+	497.33916	211.4
[M+H-H2O]+	441.37326	213.3
[M+HCOO]-	503.37420	225.3
[M+CH3COO]-	517.38985	235.6
[M+Na-2H]-	479.35067	207.7
[M]+	458.37545	217.0
[M]-	458.37655	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.38328

217.5

[M+Na]+

481.36522

217.6

[M-H]-

457.36872

215.2

[M+NH4]+

476.40982

229.1

[M+K]+

497.33916

211.4

[M+H-H2O]+

441.37326

213.3

[M+HCOO]-

503.37420

225.3

[M+CH3COO]-

517.38985

235.6

[M+Na-2H]-

479.35067

207.7

[M]+

458.37545

217.0

[M]-

458.37655

217.0

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

Iridal

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe