CID 486656

Bislac

Structural Information

Molecular Formula
C60H113N5O24
SMILES
CCCCCCCCCCCCCC(=O)C(CNC(=O)CCCCCCCCCCCCC)C(=O)NCCN(CCNC(=O)C(C(C(C(CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)CCNC(=O)C(C(C(CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O
InChI
InChI=1S/C60H113N5O24/c1-3-5-7-9-11-13-15-17-19-21-23-25-39(70)38(33-64-44(73)26-24-22-20-18-16-14-12-10-8-6-4-2)56(83)61-27-30-65(32-29-63-58(85)53(82)55(41(72)35-67)89-60-52(81)48(77)46(75)43(37-69)87-60)31-28-62-57(84)50(79)49(78)54(40(71)34-66)88-59-51(80)47(76)45(74)42(36-68)86-59/h38,40-43,45-55,59-60,66-69,71-72,74-82H,3-37H2,1-2H3,(H,61,83)(H,62,84)(H,63,85)(H,64,73)/t38?,40?,41?,42-,43-,45+,46+,47+,48+,49?,50?,51-,52-,53?,54?,55?,59+,60+/m1/s1
InChIKey
XIFUGLSKKQAJDG-MEBURVBZSA-N
Compound name
3-oxo-2-[(tetradecanoylamino)methyl]-N-[2-[2-[[2,3,5,6-tetrahydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanoyl]amino]ethyl-[2-[[2,4,5-trihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoyl]amino]ethyl]amino]ethyl]hexadecanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1287.7776 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1288.7849 353.7
[M+Na]+ 1310.7668 343.3
[M-H]- 1286.7703 357.4
[M+NH4]+ 1305.8114 351.4
[M+K]+ 1326.7408 344.1
[M+H-H2O]+ 1270.7749 335.6
[M+HCOO]- 1332.7758 350.2
[M+CH3COO]- 1346.7915 351.1
[M+Na-2H]- 1308.7523 392.3
[M]+ 1287.7771 355.7
[M]- 1287.7781 355.7
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.