CID 52921758

Hydroxyphthioceranic acid (c42)

Structural Information

Molecular Formula
C42H84O3
SMILES
CCCCCCCCCCCCCCCCCC([C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C[C@H](C)C(=O)O)O
InChI
InChI=1S/C42H84O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-41(43)39(8)31-37(6)29-35(4)27-33(2)26-34(3)28-36(5)30-38(7)32-40(9)42(44)45/h33-41,43H,10-32H2,1-9H3,(H,44,45)/t33-,34+,35-,36+,37-,38+,39-,40+,41?/m1/s1
InChIKey
GWVUUZNLKZUAHT-FRUGHQICSA-N
Compound name
(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyltetratriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

636.642 Da
Monoisotopic Mass

17.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.64928 263.9
[M+Na]+ 659.63122 270.3
[M-H]- 635.63472 255.6
[M+NH4]+ 654.67582 272.8
[M+K]+ 675.60516 279.0
[M+H-H2O]+ 619.63926 266.0
[M+HCOO]- 681.64020 244.5
[M+CH3COO]- 695.65585 278.4
[M+Na-2H]- 657.61667 249.9
[M]+ 636.64145 263.3
[M]- 636.64255 263.3
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.