CID 171119969

Crispin b

Structural Information

Molecular Formula
C51H85NO12
SMILES
CCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)/C=C/C2=CC(=C(C=C2)OC)OC)O)O)O)NC(=O)[C@@H](CCCC/C=C\CCCCCCC)O)O
InChI
InChI=1S/C51H85NO12/c1-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-41(53)40(52-50(59)42(54)31-29-27-25-23-20-16-14-12-10-8-6-2)37-63-51-49(58)48(57)47(56)45(64-51)38-62-46(55)35-33-39-32-34-43(60-3)44(36-39)61-4/h20,23,28,30,32-36,40-42,45,47-49,51,53-54,56-58H,5-19,21-22,24-27,29,31,37-38H2,1-4H3,(H,52,59)/b23-20-,30-28+,35-33+/t40-,41+,42+,45+,47+,48-,49+,51-/m0/s1
InChIKey
UDXMBMHVDYRJQB-VBRSABNNSA-N
Compound name
[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(E,2S,3R)-3-hydroxy-2-[[(Z,2R)-2-hydroxypentadec-7-enoyl]amino]nonadec-4-enoxy]oxan-2-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

903.6072 Da
Monoisotopic Mass

11.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 904.61448 297.4
[M+Na]+ 926.59642 300.4
[M-H]- 902.59992 294.4
[M+NH4]+ 921.64102 300.9
[M+K]+ 942.57036 302.1
[M+H-H2O]+ 886.60446 297.1
[M+HCOO]- 948.60540 298.3
[M+CH3COO]- 962.62105 313.2
[M+Na-2H]- 924.58187 275.7
[M]+ 903.60665 293.9
[M]- 903.60775 293.9
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.