CID 171117787

Iso (19-methyl-d20:0) sphinganine

Structural Information

Molecular Formula
C21H45NO2
SMILES
CC(C)CCCCCCCCCCCCCCC[C@H]([C@H](CO)N)O
InChI
InChI=1S/C21H45NO2/c1-19(2)16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-21(24)20(22)18-23/h19-21,23-24H,3-18,22H2,1-2H3/t20-,21+/m0/s1
InChIKey
RAMWQPRUKGYWNM-LEWJYISDSA-N
Compound name
(2S,3R)-2-amino-19-methylicosane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

343.34503 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.35231 199.7
[M+Na]+ 366.33425 198.2
[M-H]- 342.33775 193.9
[M+NH4]+ 361.37885 211.1
[M+K]+ 382.30819 194.4
[M+H-H2O]+ 326.34229 192.4
[M+HCOO]- 388.34323 213.4
[M+CH3COO]- 402.35888 217.6
[M+Na-2H]- 364.31970 193.0
[M]+ 343.34448 201.8
[M]- 343.34558 201.8
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

No patent data available for this compound.