CID 52921759

Hydroxyphthioceranic acid (c43)

Structural Information

Molecular Formula
C43H86O3
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(=O)O)O
InChI
InChI=1S/C43H86O3/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-42(44)40(9)31-38(7)29-36(5)27-34(3)25-33(2)26-35(4)28-37(6)30-39(8)32-41(10)43(45)46/h33-42,44H,11-32H2,1-10H3,(H,45,46)/t33-,34+,35-,36+,37-,38+,39-,40+,41-,42?/m0/s1
InChIKey
NYMIFRPWENNRQJ-ZRSUEXAPSA-N
Compound name
(2S,4S,6S,8S,10S,12R,14R,16R,18R)-19-hydroxy-2,4,6,8,10,12,14,16,18-nonamethyltetratriacontanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.6577 Da
Monoisotopic Mass

17.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.66498 265.4
[M+Na]+ 673.64692 272.0
[M-H]- 649.65042 258.1
[M+NH4]+ 668.69152 275.8
[M+K]+ 689.62086 281.7
[M+H-H2O]+ 633.65496 268.0
[M+HCOO]- 695.65590 243.4
[M+CH3COO]- 709.67155 281.6
[M+Na-2H]- 671.63237 251.8
[M]+ 650.65715 265.0
[M]- 650.65825 265.0
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.