CID 9959390

Hydroxypalmitoyl sphinganine

Structural Information

Molecular Formula
C34H69NO4
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)C(CCCCCCCCCCCCCC)O)O
InChI
InChI=1S/C34H69NO4/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-32(37)31(30-36)35-34(39)33(38)29-27-25-23-21-18-16-14-12-10-8-6-4-2/h31-33,36-38H,3-30H2,1-2H3,(H,35,39)/t31-,32+,33?/m0/s1
InChIKey
NQXMVCBJWMTLGK-XIWRNSNHSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]-2-hydroxyhexadecanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

114
Patents

555.52264 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.52992 255.6
[M+Na]+ 578.51186 259.7
[M-H]- 554.51536 243.6
[M+NH4]+ 573.55646 252.4
[M+K]+ 594.48580 260.7
[M+H-H2O]+ 538.51990 252.7
[M+HCOO]- 600.52084 249.2
[M+CH3COO]- 614.53649 256.3
[M+Na-2H]- 576.49731 238.1
[M]+ 555.52209 250.1
[M]- 555.52319 250.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe