PubChemLite - Maxacalcitol (C26H42O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C26H42O4/c1-17-20(15-21(27)16-24(17)28)9-8-19-7-6-12-26(5)22(10-11-23(19)26)18(2)30-14-13-25(3,4)29/h8-9,18,21-24,27-29H,1,6-7,10-16H2,2-5H3/b19-8+,20-9-/t18-,21+,22+,23-,24-,26+/m0/s1

InChIKey

DTXXSJZBSTYZKE-ZDQKKZTESA-N

Compound name

(1R,3S,5Z)-5-[(2E)-2-[(1S,3aS,7aS)-1-[(1S)-1-(3-hydroxy-3-methylbutoxy)ethyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-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]+	419.31560	207.9
[M+Na]+	441.29754	208.4
[M-H]-	417.30104	208.6
[M+NH4]+	436.34214	221.0
[M+K]+	457.27148	202.2
[M+H-H2O]+	401.30558	203.2
[M+HCOO]-	463.30652	212.4
[M+CH3COO]-	477.32217	222.6
[M+Na-2H]-	439.28299	200.8
[M]+	418.30777	199.9
[M]-	418.30887	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.31560

207.9

[M+Na]+

441.29754

208.4

[M-H]-

417.30104

208.6

[M+NH4]+

436.34214

221.0

[M+K]+

457.27148

202.2

[M+H-H2O]+

401.30558

203.2

[M+HCOO]-

463.30652

212.4

[M+CH3COO]-

477.32217

222.6

[M+Na-2H]-

439.28299

200.8

[M]+

418.30777

199.9

[M]-

418.30887

199.9

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

Maxacalcitol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe