CID 49859643

Sulfoacetyl-coa

Structural Information

Molecular Formula
C23H38N7O20P3S2
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)CS(=O)(=O)O)O
InChI
InChI=1S/C23H38N7O20P3S2/c1-23(2,18(34)21(35)26-4-3-13(31)25-5-6-54-14(32)8-55(43,44)45)9-47-53(41,42)50-52(39,40)46-7-12-17(49-51(36,37)38)16(33)22(48-12)30-11-29-15-19(24)27-10-28-20(15)30/h10-12,16-18,22,33-34H,3-9H2,1-2H3,(H,25,31)(H,26,35)(H,39,40)(H,41,42)(H2,24,27,28)(H2,36,37,38)(H,43,44,45)/t12-,16-,17-,18+,22-/m1/s1
InChIKey
LFBBBBRKKCUFRH-GRFIIANRSA-N
Compound name
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-oxoethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

3
Patents

889.0826 Da
Monoisotopic Mass

-6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.08988 255.7
[M+Na]+ 912.07182 261.6
[M-H]- 888.07532 256.0
[M+NH4]+ 907.11642 257.3
[M+K]+ 928.04576 254.7
[M+H-H2O]+ 872.07986 241.4
[M+HCOO]- 934.08080 258.4
[M+CH3COO]- 948.09645 261.6
[M+Na-2H]- 910.05727 259.0
[M]+ 889.08205 259.0
[M]- 889.08315 259.0
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