CID 6481859

I-gal(n-hac)cys[c14] (l)

Structural Information

Molecular Formula
C25H49N3O6S
SMILES
CCCCCCCCCCCCCCNC(=O)[C@H](CS[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)NC(=O)C)N
InChI
InChI=1S/C25H49N3O6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-27-24(33)19(26)17-35-25-21(28-18(2)30)23(32)22(31)20(16-29)34-25/h19-23,25,29,31-32H,3-17,26H2,1-2H3,(H,27,33)(H,28,30)/t19-,20+,21+,22-,23+,25-/m0/s1
InChIKey
XMPMHUKGHHJJLP-JLDWGJQFSA-N
Compound name
(2R)-3-[(2S,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl-2-amino-N-tetradecylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

519.3342 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.34148 229.0
[M+Na]+ 542.32342 224.5
[M-H]- 518.32692 224.8
[M+NH4]+ 537.36802 230.7
[M+K]+ 558.29736 220.9
[M+H-H2O]+ 502.33146 219.8
[M+HCOO]- 564.33240 233.9
[M+CH3COO]- 578.34805 249.7
[M+Na-2H]- 540.30887 219.4
[M]+ 519.33365 230.7
[M]- 519.33475 230.7
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.