PubChemLite - Isotachysterol 3 (C27H44O)

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)CCCC(C)C

InChI

InChI=1S/C27H44O/c1-19(2)8-6-9-21(4)25-15-16-26-22(10-7-17-27(25,26)5)12-13-23-18-24(28)14-11-20(23)3/h12-13,19,21,24-25,28H,6-11,14-18H2,1-5H3/b13-12+/t21-,24+,25-,27-/m1/s1

InChIKey

ZPZNWLRQHDLNNV-QVEMQNNUSA-N

Compound name

(1S)-3-[(E)-2-[(1R,7aR)-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-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]+	385.34648	204.3
[M+Na]+	407.32842	205.4
[M-H]-	383.33192	208.0
[M+NH4]+	402.37302	220.2
[M+K]+	423.30236	199.1
[M+H-H2O]+	367.33646	197.5
[M+HCOO]-	429.33740	214.2
[M+CH3COO]-	443.35305	224.0
[M+Na-2H]-	405.31387	196.3
[M]+	384.33865	199.4
[M]-	384.33975	199.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

385.34648

204.3

[M+Na]+

407.32842

205.4

[M-H]-

383.33192

208.0

[M+NH4]+

402.37302

220.2

[M+K]+

423.30236

199.1

[M+H-H2O]+

367.33646

197.5

[M+HCOO]-

429.33740

214.2

[M+CH3COO]-

443.35305

224.0

[M+Na-2H]-

405.31387

196.3

[M]+

384.33865

199.4

[M]-

384.33975

199.4

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

Isotachysterol 3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe