CID 6474411

Psychosine deriv.

Structural Information

Molecular Formula
C51H80N6O10
SMILES
CCCCCCCCCCCCC/C=C/[C@H](C(CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCOC2=CC3=C(C=C2)NC(=C3)C(=O)N4CCN(CC4)C5=C(C=CC=N5)NC(C)C)O
InChI
InChI=1S/C51H80N6O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-17-22-43(59)42(35-66-51-48(63)47(62)46(61)44(34-58)67-51)55-45(60)23-18-16-19-31-65-38-24-25-39-37(32-38)33-41(54-39)50(64)57-29-27-56(28-30-57)49-40(53-36(2)3)21-20-26-52-49/h17,20-22,24-26,32-33,36,42-44,46-48,51,53-54,58-59,61-63H,4-16,18-19,23,27-31,34-35H2,1-3H3,(H,55,60)/b22-17+/t42?,43-,44-,46+,47+,48-,51-/m1/s1
InChIKey
OACMDLGKIZSWTF-LSFDMRRASA-N
Compound name
N-[(E,3R)-3-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoctadec-4-en-2-yl]-6-[[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]oxy]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

936.59357 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.60085 295.3
[M+Na]+ 959.58279 297.9
[M-H]- 935.58629 289.4
[M+NH4]+ 954.62739 295.2
[M+K]+ 975.55673 289.4
[M+H-H2O]+ 919.59083 274.8
[M+HCOO]- 981.59177 295.5
[M+CH3COO]- 995.60742 298.0
[M+Na-2H]- 957.56824 310.0
[M]+ 936.59302 314.9
[M]- 936.59412 314.9
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.