CID 87068711

2-hydroxyisobutanoyl-coa(4-)

Structural Information

Molecular Formula
C25H42N7O18P3S
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)(C)O)O
InChI
InChI=1S/C25H42N7O18P3S/c1-24(2,18(35)21(36)28-6-5-14(33)27-7-8-54-23(37)25(3,4)38)10-47-53(44,45)50-52(42,43)46-9-13-17(49-51(39,40)41)16(34)22(48-13)32-12-31-15-19(26)29-11-30-20(15)32/h11-13,16-18,22,34-35,38H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,42,43)(H,44,45)(H2,26,29,30)(H2,39,40,41)/t13-,16-,17-,18+,22-/m1/s1
InChIKey
FFVUICCDNWZCRC-ZSJPKINUSA-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] 2-hydroxy-2-methylpropanethioate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

234
Patents

853.152 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.15928 255.9
[M+Na]+ 876.14122 260.7
[M-H]- 852.14472 255.4
[M+NH4]+ 871.18582 256.8
[M+K]+ 892.11516 254.6
[M+H-H2O]+ 836.14926 239.9
[M+HCOO]- 898.15020 258.0
[M+CH3COO]- 912.16585 261.3
[M+Na-2H]- 874.12667 258.9
[M]+ 853.15145 256.7
[M]- 853.15255 256.7
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