CID 6119622

Caffeoyl-coa

Structural Information

Molecular Formula
C30H42N7O19P3S
SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)C(C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC(=C(C=C4)O)O)O
InChI
InChI=1S/C30H42N7O19P3S/c1-30(2,25(43)28(44)33-8-7-20(40)32-9-10-60-21(41)6-4-16-3-5-17(38)18(39)11-16)13-53-59(50,51)56-58(48,49)52-12-19-24(55-57(45,46)47)23(42)29(54-19)37-15-36-22-26(31)34-14-35-27(22)37/h3-6,11,14-15,19,23-25,29,38-39,42-43H,7-10,12-13H2,1-2H3,(H,32,40)(H,33,44)(H,48,49)(H,50,51)(H2,31,34,35)(H2,45,46,47)/b6-4+
InChIKey
QHRGJMIMHCLHRG-GQCTYLIASA-N
Compound name
S-[2-[3-[[4-[[[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)-3-(3,4-dihydroxyphenyl)prop-2-enethioate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

28
References

944
Patents

929.1469 Da
Monoisotopic Mass

-4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.15418 273.6
[M+Na]+ 952.13612 278.9
[M-H]- 928.13962 274.3
[M+NH4]+ 947.18072 275.0
[M+K]+ 968.11006 272.7
[M+H-H2O]+ 912.14416 256.9
[M+HCOO]- 974.14510 275.8
[M+CH3COO]- 988.16075 278.6
[M+Na-2H]- 950.12157 277.7
[M]+ 929.14635 277.9
[M]- 929.14745 277.9
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