CID 168166

Behenyl-coenzyme a

Structural Information

Molecular Formula
C43H78N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O
InChI
InChI=1S/C43H78N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-34(52)71-27-26-45-33(51)24-25-46-41(55)38(54)43(2,3)29-64-70(61,62)67-69(59,60)63-28-32-37(66-68(56,57)58)36(53)42(65-32)50-31-49-35-39(44)47-30-48-40(35)50/h30-32,36-38,42,53-54H,4-29H2,1-3H3,(H,45,51)(H,46,55)(H,59,60)(H,61,62)(H2,44,47,48)(H2,56,57,58)/t32-,36-,37-,38+,42-/m1/s1
InChIKey
NDDZLVOCGALPLR-GNSUAQHMSA-N
Compound name
S-[2-[3-[[(2R)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] docosanethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

74
Patents

1089.4387 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1090.4460 315.7
[M+Na]+ 1112.4279 320.5
[M-H]- 1088.4314 314.8
[M+NH4]+ 1107.4725 316.1
[M+K]+ 1128.4019 311.9
[M+H-H2O]+ 1072.4360 298.1
[M+HCOO]- 1134.4369 316.1
[M+CH3COO]- 1148.4526 318.0
[M+Na-2H]- 1110.4134 319.7
[M]+ 1089.4382 317.6
[M]- 1089.4392 317.6
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