CID 71668320

(6z)-octadecenoyl-coa(4-)

Structural Information

Molecular Formula
C39H68N7O17P3S
SMILES
CCCCCCCCCCC/C=C\CCCCC(=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/C39H68N7O17P3S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-30(48)67-23-22-41-29(47)20-21-42-37(51)34(50)39(2,3)25-60-66(57,58)63-65(55,56)59-24-28-33(62-64(52,53)54)32(49)38(61-28)46-27-45-31-35(40)43-26-44-36(31)46/h14-15,26-28,32-34,38,49-50H,4-13,16-25H2,1-3H3,(H,41,47)(H,42,51)(H,55,56)(H,57,58)(H2,40,43,44)(H2,52,53,54)/b15-14-/t28-,32-,33-,34+,38-/m1/s1
InChIKey
BHTGEVYSRPHECT-AMGQQMSVSA-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] (Z)-octadec-6-enethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1031.3605 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1032.3678 300.6
[M+Na]+ 1054.3497 305.2
[M-H]- 1030.3532 299.7
[M+NH4]+ 1049.3943 301.1
[M+K]+ 1070.3237 297.3
[M+H-H2O]+ 1014.3578 283.2
[M+HCOO]- 1076.3587 301.3
[M+CH3COO]- 1090.3744 303.6
[M+Na-2H]- 1052.3352 304.1
[M]+ 1031.3600 302.4
[M]- 1031.3610 302.4
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.