CID 92131145

Agi-134

Structural Information

Molecular Formula
C70H126N3O26P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCC(=O)NCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)NC(=O)C)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C70H126N3O26P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-39-57(80)91-48-51(94-58(81)40-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)49-93-100(88,89)92-44-42-72-56(79)38-35-34-37-55(78)71-41-36-43-90-68-59(73-50(3)77)62(84)66(54(47-76)97-68)98-70-65(87)67(61(83)53(46-75)96-70)99-69-64(86)63(85)60(82)52(45-74)95-69/h18-21,51-54,59-70,74-76,82-87H,4-17,22-49H2,1-3H3,(H,71,78)(H,72,79)(H,73,77)(H,88,89)/b20-18-,21-19-/t51-,52-,53-,54-,59-,60+,61+,62-,63+,64-,65-,66-,67+,68-,69-,70+/m1/s1
InChIKey
ZJYQGJWRGLACDM-UNBAAJOISA-N
Compound name
[(2R)-3-[2-[[6-[3-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropylamino]-6-oxohexanoyl]amino]ethoxy-hydroxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

14
Patents

1455.8367 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1456.8440 382.7
[M+Na]+ 1478.8259 376.6
[M-H]- 1454.8294 384.3
[M+NH4]+ 1473.8705 380.7
[M+K]+ 1494.7999 372.1
[M+H-H2O]+ 1438.8340 370.5
[M+HCOO]- 1500.8349 379.3
[M+CH3COO]- 1514.8506 379.8
[M+Na-2H]- 1476.8114 415.9
[M]+ 1455.8362 376.5
[M]- 1455.8372 376.5
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

patents stripe