CID 52921736

Phthioceranic acid (c43)

Structural Information

Molecular Formula
C43H86O2
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
InChI
InChI=1S/C43H86O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-34(2)26-35(3)27-36(4)28-37(5)29-38(6)30-39(7)31-40(8)32-41(9)33-42(10)43(44)45/h34-42H,11-33H2,1-10H3,(H,44,45)/t34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
InChIKey
VLMCBZNGKAAYTN-UTALAWHWSA-N
Compound name
(2S,4S,6S,8S,10S,12S,14S,16S,18S)-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

634.6628 Da
Monoisotopic Mass

19.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.67008 265.7
[M+Na]+ 657.65202 273.4
[M-H]- 633.65552 256.9
[M+NH4]+ 652.69662 276.1
[M+K]+ 673.62596 282.5
[M+H-H2O]+ 617.66006 268.7
[M+HCOO]- 679.66100 247.7
[M+CH3COO]- 693.67665 281.7
[M+Na-2H]- 655.63747 252.4
[M]+ 634.66225 266.2
[M]- 634.66335 266.2
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.