CID 165365651

[12]-granadaene

Structural Information

Molecular Formula
C39H52N2O8
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H](C)C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)N[C@@H](CCCN)C(=O)O)O)O)O
InChI
InChI=1S/C39H52N2O8/c1-31(48-39-37(45)36(44)35(43)32(2)49-39)27-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-29-34(42)41-33(38(46)47)28-26-30-40/h3-25,29,31-33,35-37,39,43-45H,26-28,30,40H2,1-2H3,(H,41,42)(H,46,47)/b4-3+,7-5+,8-6+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+,23-21+,24-22+,29-25+/t31-,32+,33+,35+,36-,37-,39-/m1/s1
InChIKey
PPFISAQUKQQDHW-MXBVYNHDSA-N
Compound name
(2S)-5-amino-2-[[(2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,27R)-27-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoctacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

676.3724 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.37968 246.9
[M+Na]+ 699.36162 258.5
[M-H]- 675.36512 251.9
[M+NH4]+ 694.40622 248.7
[M+K]+ 715.33556 252.9
[M+H-H2O]+ 659.36966 245.4
[M+HCOO]- 721.37060 256.1
[M+CH3COO]- 735.38625 271.5
[M+Na-2H]- 697.34707 233.5
[M]+ 676.37185 236.2
[M]- 676.37295 236.2
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.