CID 14232703

Retinoyl coa

Structural Information

Molecular Formula
C41H62N7O17P3S
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)/C)/C
InChI
InChI=1S/C41H62N7O17P3S/c1-25(13-14-28-27(3)12-9-16-40(28,4)5)10-8-11-26(2)20-31(50)69-19-18-43-30(49)15-17-44-38(53)35(52)41(6,7)22-62-68(59,60)65-67(57,58)61-21-29-34(64-66(54,55)56)33(51)39(63-29)48-24-47-32-36(42)45-23-46-37(32)48/h8,10-11,13-14,20,23-24,29,33-35,39,51-52H,9,12,15-19,21-22H2,1-7H3,(H,43,49)(H,44,53)(H,57,58)(H,59,60)(H2,42,45,46)(H2,54,55,56)/b11-8+,14-13+,25-10+,26-20+/t29-,33-,34-,35?,39-/m1/s1
InChIKey
GREHPZMOJNYZIO-QXBAZQDESA-N
Compound name
S-[2-[3-[[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] (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

264
Patents

1049.3136 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.3209 285.3
[M+Na]+ 1072.3028 290.7
[M-H]- 1048.3063 287.7
[M+NH4]+ 1067.3474 287.1
[M+K]+ 1088.2768 280.9
[M+H-H2O]+ 1032.3109 267.5
[M+HCOO]- 1094.3118 287.7
[M+CH3COO]- 1108.3275 290.2
[M+Na-2H]- 1070.2883 294.4
[M]+ 1049.3131 293.7
[M]- 1049.3141 293.7
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

patents stripe