PubChemLite - Ro-23-7553 (C27H38O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CC#CC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C

InChI

InChI=1S/C27H38O3/c1-18(8-6-14-26(3,4)30)23-12-13-24-20(9-7-15-27(23,24)5)10-11-21-16-22(28)17-25(29)19(21)2/h10-12,18,22,24-25,28-30H,2,7-9,13,15-17H2,1,3-5H3/b20-10+,21-11-/t18-,22-,24+,25+,27-/m1/s1

InChIKey

JKFZMIQMKFWJAY-RQJQXFIZSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol

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]+	411.28938	199.7
[M+Na]+	433.27132	206.1
[M+NH4]+	428.31592	202.7
[M+K]+	449.24526	197.3
[M-H]-	409.27482	191.8
[M+Na-2H]-	431.25677	196.8
[M]+	410.28155	197.3
[M]-	410.28265	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

411.28938

199.7

[M+Na]+

433.27132

206.1

[M+NH4]+

428.31592

202.7

[M+K]+

449.24526

197.3

[M-H]-

409.27482

191.8

[M+Na-2H]-

431.25677

196.8

[M]+

410.28155

197.3

[M]-

410.28265

197.3

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

Ro-23-7553

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe