CID 11966144

(3s)-citryl-coa

Structural Information

Molecular Formula
C27H42N7O22P3S
SMILES
CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)C[C@](CC(=O)O)(C(=O)O)O)O
InChI
InChI=1S/C27H42N7O22P3S/c1-26(2,20(40)23(41)30-4-3-14(35)29-5-6-60-16(38)8-27(44,25(42)43)7-15(36)37)10-53-59(50,51)56-58(48,49)52-9-13-19(55-57(45,46)47)18(39)24(54-13)34-12-33-17-21(28)31-11-32-22(17)34/h11-13,18-20,24,39-40,44H,3-10H2,1-2H3,(H,29,35)(H,30,41)(H,36,37)(H,42,43)(H,48,49)(H,50,51)(H2,28,31,32)(H2,45,46,47)/t13-,18-,19-,20+,24-,27-/m1/s1
InChIKey
IHVFHZGGMJDGGZ-OZHIPCIHSA-N
Compound name
(2R)-2-[2-[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]ethylsulfanyl]-2-oxoethyl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

18
References

0
Patents

941.13165 Da
Monoisotopic Mass

-7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 942.13893 263.1
[M+Na]+ 964.12087 265.4
[M-H]- 940.12437 264.4
[M+NH4]+ 959.16547 263.6
[M+K]+ 980.09481 260.3
[M+H-H2O]+ 924.12891 246.8
[M+HCOO]- 986.12985 264.6
[M+CH3COO]- 1000.1455 267.6
[M+Na-2H]- 962.10632 269.2
[M]+ 941.13110 261.9
[M]- 941.13220 261.9
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

No patent data available for this compound.