CID 71581049

2-hydroxybehenoyl-coa

Structural Information

Molecular Formula
C43H78N7O18P3S
SMILES
CCCCCCCCCCCCCCCCCCCCC(C(=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)O
InChI
InChI=1S/C43H78N7O18P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(51)42(56)72-26-25-45-33(52)23-24-46-40(55)37(54)43(2,3)28-65-71(62,63)68-70(60,61)64-27-32-36(67-69(57,58)59)35(53)41(66-32)50-30-49-34-38(44)47-29-48-39(34)50/h29-32,35-37,41,51,53-54H,4-28H2,1-3H3,(H,45,52)(H,46,55)(H,60,61)(H,62,63)(H2,44,47,48)(H2,57,58,59)/t31?,32-,35-,36-,37+,41-/m1/s1
InChIKey
TXHBQUJRFDOFJT-FBLBILBLSA-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] 2-hydroxydocosanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1105.4337 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.4410 316.1
[M+Na]+ 1128.4229 320.1
[M-H]- 1104.4264 315.8
[M+NH4]+ 1123.4675 316.4
[M+K]+ 1144.3969 312.1
[M+H-H2O]+ 1088.4310 298.2
[M+HCOO]- 1150.4319 316.3
[M+CH3COO]- 1164.4476 318.2
[M+Na-2H]- 1126.4084 321.4
[M]+ 1105.4332 318.2
[M]- 1105.4342 318.2
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

No patent data available for this compound.