CID 44176398

Trans-2-hexacosenoyl-coa

Structural Information

Molecular Formula
C47H84N7O17P3S
SMILES
CCCCCCCCCCCCCCCCCCCCCCC/C=C/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
InChI
InChI=1S/C47H84N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-38(56)75-31-30-49-37(55)28-29-50-45(59)42(58)47(2,3)33-68-74(65,66)71-73(63,64)67-32-36-41(70-72(60,61)62)40(57)46(69-36)54-35-53-39-43(48)51-34-52-44(39)54/h26-27,34-36,40-42,46,57-58H,4-25,28-33H2,1-3H3,(H,49,55)(H,50,59)(H,63,64)(H,65,66)(H2,48,51,52)(H2,60,61,62)/b27-26+/t36-,40-,41-,42+,46-/m1/s1
InChIKey
GGUUXBBWTGIIGE-KESUDTCVSA-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] (E)-hexacos-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

1143.4857 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.4930 326.4
[M+Na]+ 1166.4749 331.0
[M-H]- 1142.4784 325.5
[M+NH4]+ 1161.5195 326.7
[M+K]+ 1182.4489 321.9
[M+H-H2O]+ 1126.4830 308.3
[M+HCOO]- 1188.4839 326.4
[M+CH3COO]- 1202.4996 328.0
[M+Na-2H]- 1164.4604 330.6
[M]+ 1143.4852 328.1
[M]- 1143.4862 328.1
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