CID 25229586

3-hydroxydocosanoyl-coa

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1105.4337 Da
Monoisotopic Mass

3.6
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

literature stripe

Patent stripe

patents stripe