CID 52921755

Hydroxyphthioceranic acid (c37)

Structural Information

Molecular Formula
C37H74O3
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(=O)O)O
InChI
InChI=1S/C37H74O3/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-36(38)34(7)27-32(5)25-30(3)23-29(2)24-31(4)26-33(6)28-35(8)37(39)40/h29-36,38H,9-28H2,1-8H3,(H,39,40)/t29-,30+,31-,32+,33-,34+,35-,36?/m0/s1
InChIKey
SPDPRVWYMSZLCQ-FJJIAIDXSA-N
Compound name
(2S,4S,6S,8S,10R,12R,14R)-15-hydroxy-2,4,6,8,10,12,14-heptamethyltriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.5638 Da
Monoisotopic Mass

15.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.57108 249.3
[M+Na]+ 589.55302 256.0
[M-H]- 565.55652 241.3
[M+NH4]+ 584.59762 256.6
[M+K]+ 605.52696 262.1
[M+H-H2O]+ 549.56106 251.3
[M+HCOO]- 611.56200 234.1
[M+CH3COO]- 625.57765 264.4
[M+Na-2H]- 587.53847 236.4
[M]+ 566.56325 248.4
[M]- 566.56435 248.4
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.