PubChemLite - Isotachysterol (C28H44O)

Structural Information

Molecular Formula

SMILES

CC1=C(C[C@H](CC1)O)/C=C/C2=C3CC[C@@H]([C@]3(CCC2)C)[C@H](C)/C=C/[C@H](C)C(C)C

InChI

InChI=1S/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-26,29H,7-8,11,14-18H2,1-6H3/b10-9+,13-12+/t20-,22+,25-,26+,28+/m0/s1

InChIKey

WHIQZYTVWTZJNO-GMPZOFGBSA-N

Compound name

(1S)-3-[(E)-2-[(1R,7aR)-1-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-1,2,3,5,6,7-hexahydroinden-4-yl]ethenyl]-4-methylcyclohex-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]+	397.34648	207.1
[M+Na]+	419.32842	207.9
[M-H]-	395.33192	210.7
[M+NH4]+	414.37302	222.4
[M+K]+	435.30236	201.3
[M+H-H2O]+	379.33646	200.6
[M+HCOO]-	441.33740	215.8
[M+CH3COO]-	455.35305	226.4
[M+Na-2H]-	417.31387	197.5
[M]+	396.33865	201.1
[M]-	396.33975	201.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.34648

207.1

[M+Na]+

419.32842

207.9

[M-H]-

395.33192

210.7

[M+NH4]+

414.37302

222.4

[M+K]+

435.30236

201.3

[M+H-H2O]+

379.33646

200.6

[M+HCOO]-

441.33740

215.8

[M+CH3COO]-

455.35305

226.4

[M+Na-2H]-

417.31387

197.5

[M]+

396.33865

201.1

[M]-

396.33975

201.1

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

Isotachysterol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe