CID 52921757

Hydroxyphthioceranic acid (c40)

Structural Information

Molecular Formula
C40H80O3
SMILES
CCCCCCCCCCCCCCCC([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/C40H80O3/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-39(41)37(8)29-35(6)27-33(4)25-31(2)24-32(3)26-34(5)28-36(7)30-38(9)40(42)43/h31-39,41H,10-30H2,1-9H3,(H,42,43)/t31-,32+,33-,34+,35-,36+,37-,38+,39?/m1/s1
InChIKey
HCTBUGXAFRDFOG-WVPQRUSMSA-N
Compound name
(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

608.6107 Da
Monoisotopic Mass

16.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 609.61798 257.5
[M+Na]+ 631.59992 264.2
[M-H]- 607.60342 249.9
[M+NH4]+ 626.64452 266.4
[M+K]+ 647.57386 272.1
[M+H-H2O]+ 591.60796 259.8
[M+HCOO]- 653.60890 238.9
[M+CH3COO]- 667.62455 273.1
[M+Na-2H]- 629.58537 244.3
[M]+ 608.61015 256.9
[M]- 608.61125 256.9
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.