CID 182

Undecaprenyl-n-acetyl-alpha-d-glucosaminyl-pyrophosphate

Structural Information

Molecular Formula
C63H105NO12P2
SMILES
CC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCCC(=CCOP(=O)(O)OP(=O)(O)OC1C(C(C(C(O1)CO)O)O)NC(=O)C)C)C)C)C)C)C)C)C)C)C)C
InChI
InChI=1S/C63H105NO12P2/c1-47(2)24-14-25-48(3)26-15-27-49(4)28-16-29-50(5)30-17-31-51(6)32-18-33-52(7)34-19-35-53(8)36-20-37-54(9)38-21-39-55(10)40-22-41-56(11)42-23-43-57(12)44-45-73-77(69,70)76-78(71,72)75-63-60(64-58(13)66)62(68)61(67)59(46-65)74-63/h24,26,28,30,32,34,36,38,40,42,44,59-63,65,67-68H,14-23,25,27,29,31,33,35,37,39,41,43,45-46H2,1-13H3,(H,64,66)(H,69,70)(H,71,72)
InChIKey
NEVJGTXBHJNFAZ-UHFFFAOYSA-N
Compound name
[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy(3,7,11,15,19,23,27,31,35,39,43-undecamethyltetratetraconta-2,6,10,14,18,22,26,30,34,38,42-undecaenoxy)phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1129.7112 Da
Monoisotopic Mass

15.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1130.7185 323.4
[M+Na]+ 1152.7004 328.1
[M-H]- 1128.7039 332.7
[M+NH4]+ 1147.7450 342.6
[M+K]+ 1168.6744 338.8
[M+H-H2O]+ 1112.7085 308.4
[M+HCOO]- 1174.7094 306.1
[M+CH3COO]- 1188.7251 347.7
[M+Na-2H]- 1150.6859 301.6
[M]+ 1129.7107 329.7
[M]- 1129.7117 329.7
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.