CID 52921751

Hydroxyphthioceranic acid (c31)

Structural Information

Molecular Formula
C31H62O3
SMILES
CCCCCCCCCCCCCCCC([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/C31H62O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-30(32)28(5)23-26(3)21-25(2)22-27(4)24-29(6)31(33)34/h25-30,32H,7-24H2,1-6H3,(H,33,34)/t25-,26+,27-,28+,29-,30?/m0/s1
InChIKey
KHWFGBFGHTZBAM-VAVFGSDCSA-N
Compound name
(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethylhexacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

482.4699 Da
Monoisotopic Mass

12.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 483.47718 231.6
[M+Na]+ 505.45912 238.3
[M-H]- 481.46262 222.8
[M+NH4]+ 500.50372 235.9
[M+K]+ 521.43306 240.9
[M+H-H2O]+ 465.46716 233.1
[M+HCOO]- 527.46810 223.3
[M+CH3COO]- 541.48375 246.3
[M+Na-2H]- 503.44457 219.7
[M]+ 482.46935 230.7
[M]- 482.47045 230.7
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.