CID 52931125

N-(heptadecanoyl)-sphinganine

Structural Information

Molecular Formula
C35H71NO3
SMILES
CCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](CCCCCCCCCCCCCCC)O
InChI
InChI=1S/C35H71NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,36,39)/t33-,34+/m0/s1
InChIKey
QZDZZVCCCYWHDN-SZAHLOSFSA-N
Compound name
N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]heptadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

553.5434 Da
Monoisotopic Mass

13.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.55068 259.2
[M+Na]+ 576.53262 264.1
[M-H]- 552.53612 245.0
[M+NH4]+ 571.57722 255.9
[M+K]+ 592.50656 265.0
[M+H-H2O]+ 536.54066 256.6
[M+HCOO]- 598.54160 256.4
[M+CH3COO]- 612.55725 258.9
[M+Na-2H]- 574.51807 241.6
[M]+ 553.54285 254.8
[M]- 553.54395 254.8
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

patents stripe