CID 11966168

3-hydroxy-3-methylbutyl-coa

Structural Information

Molecular Formula
C26H46N7O17P3S
SMILES
CC(C)(CCSCCNC(=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)O
InChI
InChI=1S/C26H46N7O17P3S/c1-25(2,20(36)23(37)29-7-5-16(34)28-8-10-54-9-6-26(3,4)38)12-47-53(44,45)50-52(42,43)46-11-15-19(49-51(39,40)41)18(35)24(48-15)33-14-32-17-21(27)30-13-31-22(17)33/h13-15,18-20,24,35-36,38H,5-12H2,1-4H3,(H,28,34)(H,29,37)(H,42,43)(H,44,45)(H2,27,30,31)(H2,39,40,41)/t15-,18-,19-,20+,24-/m1/s1
InChIKey
WARAAVQLBVQAKL-DJVIHCHSSA-N
Compound name
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(3R)-3-hydroxy-4-[[3-[2-(3-hydroxy-3-methylbutyl)sulfanylethylamino]-3-oxopropyl]amino]-2,2-dimethyl-4-oxobutyl] hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

853.18835 Da
Monoisotopic Mass

-5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.19563 261.9
[M+Na]+ 876.17757 267.4
[M-H]- 852.18107 260.6
[M+NH4]+ 871.22217 262.7
[M+K]+ 892.15151 261.1
[M+H-H2O]+ 836.18561 246.0
[M+HCOO]- 898.18655 263.9
[M+CH3COO]- 912.20220 267.0
[M+Na-2H]- 874.16302 263.7
[M]+ 853.18780 262.0
[M]- 853.18890 262.0
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