CID 502285

Chembl1179059

Structural Information

Molecular Formula
C26H48N4O7
SMILES
CCCCCCCCCCCCCCO[C@@H]([C@H]1[C@@H]([C@H](C=C(O1)C(=O)O)N=C(N)N)NC(=O)C)[C@@H](CO)O
InChI
InChI=1S/C26H48N4O7/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-36-23(20(33)17-31)24-22(29-18(2)32)19(30-26(27)28)16-21(37-24)25(34)35/h16,19-20,22-24,31,33H,3-15,17H2,1-2H3,(H,29,32)(H,34,35)(H4,27,28,30)/t19-,20+,22+,23+,24+/m0/s1
InChIKey
DDFCPTNFBHYDMA-DGWCAWEPSA-N
Compound name
(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-[(1R,2R)-2,3-dihydroxy-1-tetradecoxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

528.3523 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.35958 235.0
[M+Na]+ 551.34152 230.2
[M-H]- 527.34502 234.5
[M+NH4]+ 546.38612 229.5
[M+K]+ 567.31546 230.1
[M+H-H2O]+ 511.34956 224.7
[M+HCOO]- 573.35050 229.5
[M+CH3COO]- 587.36615 258.3
[M+Na-2H]- 549.32697 224.8
[M]+ 528.35175 217.1
[M]- 528.35285 217.1
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

No patent data available for this compound.