CID 52921761

Hydroxyphthioceranic acid (c46)

Structural Information

Molecular Formula
C46H92O3
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[C@H](C)C[C@H](C)C(=O)O)O
InChI
InChI=1S/C46H92O3/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-45(47)43(10)33-41(8)31-39(6)29-37(4)27-35(2)26-36(3)28-38(5)30-40(7)32-42(9)34-44(11)46(48)49/h35-45,47H,12-34H2,1-11H3,(H,48,49)/t35-,36+,37-,38+,39-,40+,41-,42+,43-,44+,45?/m1/s1
InChIKey
XYVVWSWWRSNJIP-UGGIOUEQSA-N
Compound name
(2S,4S,6S,8S,10S,12R,14R,16R,18R,20R)-21-hydroxy-2,4,6,8,10,12,14,16,18,20-decamethylhexatriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

692.70465 Da
Monoisotopic Mass

19.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.71193 272.8
[M+Na]+ 715.69387 279.5
[M-H]- 691.69737 266.0
[M+NH4]+ 710.73847 284.8
[M+K]+ 731.66781 290.9
[M+H-H2O]+ 675.70191 275.7
[M+HCOO]- 737.70285 247.5
[M+CH3COO]- 751.71850 289.9
[M+Na-2H]- 713.67932 259.0
[M]+ 692.70410 272.9
[M]- 692.70520 272.9
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.