CID 52921752

Hydroxyphthioceranic acid (c33)

Structural Information

Molecular Formula
C33H66O3
SMILES
CCCCCCCCCCCCCCCCCC([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/C33H66O3/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-32(34)30(5)25-28(3)23-27(2)24-29(4)26-31(6)33(35)36/h27-32,34H,7-26H2,1-6H3,(H,35,36)/t27-,28+,29-,30+,31-,32?/m0/s1
InChIKey
QRMAELCSTFPFKM-CZRCJVRHSA-N
Compound name
(2S,4S,6S,8R,10R)-11-hydroxy-2,4,6,8,10-pentamethyloctacosanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

510.5012 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 511.50848 238.5
[M+Na]+ 533.49042 244.9
[M-H]- 509.49392 228.9
[M+NH4]+ 528.53502 242.7
[M+K]+ 549.46436 248.2
[M+H-H2O]+ 493.49846 239.7
[M+HCOO]- 555.49940 229.4
[M+CH3COO]- 569.51505 251.9
[M+Na-2H]- 531.47587 225.7
[M]+ 510.50065 237.4
[M]- 510.50175 237.4
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.