CID 6540551

Pyrazinamide & 1,25 oh2-vitamin d3

Structural Information

Molecular Formula
C27H44O3
SMILES
CC(CCCC(C)(C)O)C1CCC\2C1(CCC/C2=C\C=C/3\C([C@H](CCC3=C)O)O)C
InChI
InChI=1S/C27H44O3/c1-18-10-15-24(28)25(29)21(18)12-11-20-9-7-17-27(5)22(13-14-23(20)27)19(2)8-6-16-26(3,4)30/h11-12,19,22-25,28-30H,1,6-10,13-17H2,2-5H3/b20-11+,21-12+/t19?,22?,23?,24-,25?,27?/m0/s1
InChIKey
XJPACCVLRWWBGH-UZJPLVEPSA-N
Compound name
(1S,3E)-3-[(2E)-2-[1-(6-hydroxy-6-methylheptan-2-yl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

416.32904 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.33632 209.4
[M+Na]+ 439.31826 209.7
[M-H]- 415.32176 210.0
[M+NH4]+ 434.36286 222.7
[M+K]+ 455.29220 202.5
[M+H-H2O]+ 399.32630 204.7
[M+HCOO]- 461.32724 213.5
[M+CH3COO]- 475.34289 223.3
[M+Na-2H]- 437.30371 201.5
[M]+ 416.32849 200.3
[M]- 416.32959 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.