CID 11954017

Pgl3a

Structural Information

Molecular Formula
C63H122N2O21P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COP(=O)(O)OCC[N+](C)(C)C)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O
InChI
InChI=1S/C63H121N2O21P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-29-31-33-35-37-39-51(68)64-46(47(67)38-36-34-32-30-28-26-19-17-15-13-11-9-7-2)43-79-61-57(74)55(72)53(70)49(84-61)44-80-62-59(76)56(73)60(86-63-58(75)54(71)52(69)48(42-66)83-63)50(85-62)45-82-87(77,78)81-41-40-65(3,4)5/h36,38,46-50,52-63,66-67,69-76H,6-35,37,39-45H2,1-5H3,(H-,64,68,77,78)/p+1/b38-36+/t46-,47+,48+,49+,50+,52+,53-,54-,55-,56+,57+,58-,59+,60-,61+,62+,63+/m0/s1
InChIKey
UNKZFZXETDVKBY-ZOFYPJTFSA-O
Compound name
2-[[(2R,3R,4R,5R,6R)-6-[[(2R,3R,4S,5R,6R)-6-[(E,2S,3R)-2-(docosanoylamino)-3-hydroxyoctadec-4-enoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

2
Patents

1273.8278 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1274.8351 352.1
[M+Na]+ 1296.8170 352.4
[M-H]- 1272.8205 350.8
[M+NH4]+ 1291.8616 352.5
[M+K]+ 1312.7910 345.8
[M+H-H2O]+ 1256.8251 342.9
[M+HCOO]- 1318.8260 351.9
[M+CH3COO]- 1332.8417 353.2
[M+Na-2H]- 1294.8025 385.8
[M]+ 1273.8273 361.3
[M]- 1273.8283 361.3
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

patents stripe