PubChemLite - 1,25-dihydroxy-16-ene-vitamin d3 (C27H42O3)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)(C)O)C1=CC[C@@H]\2[C@@]1(CCC/C2=C\CC3C=C(C[C@H](C3=C)O)O)C

InChI

InChI=1S/C27H42O3/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/h10,12,16,18,21,24-25,28-30H,2,6-9,11,13-15,17H2,1,3-5H3/b20-10+/t18-,21?,24+,25-,27-/m1/s1

InChIKey

CZBGBNZNGSRTCH-XIJCJBARSA-N

Compound name

(1R)-5-[(2E)-2-[(3aS,7aS)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethyl]-6-methylidenecyclohex-3-ene-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]+	415.32068	208.1
[M+Na]+	437.30262	209.9
[M-H]-	413.30612	209.5
[M+NH4]+	432.34722	221.6
[M+K]+	453.27656	203.1
[M+H-H2O]+	397.31066	202.9
[M+HCOO]-	459.31160	214.9
[M+CH3COO]-	473.32725	223.8
[M+Na-2H]-	435.28807	201.9
[M]+	414.31285	202.6
[M]-	414.31395	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

415.32068

208.1

[M+Na]+

437.30262

209.9

[M-H]-

413.30612

209.5

[M+NH4]+

432.34722

221.6

[M+K]+

453.27656

203.1

[M+H-H2O]+

397.31066

202.9

[M+HCOO]-

459.31160

214.9

[M+CH3COO]-

473.32725

223.8

[M+Na-2H]-

435.28807

201.9

[M]+

414.31285

202.6

[M]-

414.31395

202.6

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

1,25-dihydroxy-16-ene-vitamin d3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe