PubChemLite - Lunacalcipol (C28H42O4S)

Structural Information

Molecular Formula

SMILES

C[C@H](C/C=C/S(=O)(=O)C(C)(C)C)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/C28H42O4S/c1-19(9-8-16-33(31,32)27(3,4)5)24-13-14-25-21(10-7-15-28(24,25)6)11-12-22-17-23(29)18-26(30)20(22)2/h8,11-13,16,19,23,25-26,29-30H,2,7,9-10,14-15,17-18H2,1,3-6H3/b16-8+,21-11+,22-12-/t19-,23-,25+,26+,28-/m1/s1

InChIKey

RFQHCLMGLJGZNV-UXXOMSPDSA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(3aS,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-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]+	475.28768	216.6
[M+Na]+	497.26962	218.4
[M-H]-	473.27312	218.5
[M+NH4]+	492.31422	228.7
[M+K]+	513.24356	211.3
[M+H-H2O]+	457.27766	212.8
[M+HCOO]-	519.27860	217.7
[M+CH3COO]-	533.29425	230.8
[M+Na-2H]-	495.25507	210.9
[M]+	474.27985	212.8
[M]-	474.28095	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.28768

216.6

[M+Na]+

497.26962

218.4

[M-H]-

473.27312

218.5

[M+NH4]+

492.31422

228.7

[M+K]+

513.24356

211.3

[M+H-H2O]+

457.27766

212.8

[M+HCOO]-

519.27860

217.7

[M+CH3COO]-

533.29425

230.8

[M+Na-2H]-

495.25507

210.9

[M]+

474.27985

212.8

[M]-

474.28095

212.8

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

Lunacalcipol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe