CID 24892748

N-acetyl-d-glucosaminyldiphosphodolichol

Structural Information

Molecular Formula
C33H59NO12P2
SMILES
CC(CC/C=C(/C)\CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)CCOP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C
InChI
InChI=1S/C33H59NO12P2/c1-23(2)12-8-13-24(3)14-9-15-25(4)16-10-17-26(5)18-11-19-27(6)20-21-43-47(39,40)46-48(41,42)45-33-30(34-28(7)36)32(38)31(37)29(22-35)44-33/h12,14,16,18,27,29-33,35,37-38H,8-11,13,15,17,19-22H2,1-7H3,(H,34,36)(H,39,40)(H,41,42)/b24-14+,25-16+,26-18-/t27?,29-,30-,31-,32-,33-/m1/s1
InChIKey
NSVKTXNITHYTDN-QQFUYBAXSA-N
Compound name
[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [hydroxy-[(6Z,10E,14E)-3,7,11,15,19-pentamethylicosa-6,10,14,18-tetraenoxy]phosphoryl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

723.35126 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 724.35854 256.1
[M+Na]+ 746.34048 258.7
[M-H]- 722.34398 262.8
[M+NH4]+ 741.38508 264.4
[M+K]+ 762.31442 257.5
[M+H-H2O]+ 706.34852 239.2
[M+HCOO]- 768.34946 258.7
[M+CH3COO]- 782.36511 279.0
[M+Na-2H]- 744.32593 236.3
[M]+ 723.35071 252.7
[M]- 723.35181 252.7
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