CID 119058164

S-butyryl-4'-phosphopantetheine(2-)

Structural Information

Molecular Formula
C15H29N2O8PS
SMILES
CCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O
InChI
InChI=1S/C15H29N2O8PS/c1-4-5-12(19)27-9-8-16-11(18)6-7-17-14(21)13(20)15(2,3)10-25-26(22,23)24/h13,20H,4-10H2,1-3H3,(H,16,18)(H,17,21)(H2,22,23,24)/t13-/m0/s1
InChIKey
PZIQDUSGQUZEBS-ZDUSSCGKSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] butanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

428.1382 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.14548 200.1
[M+Na]+ 451.12742 204.4
[M-H]- 427.13092 202.3
[M+NH4]+ 446.17202 202.6
[M+K]+ 467.10136 198.5
[M+H-H2O]+ 411.13546 188.4
[M+HCOO]- 473.13640 202.5
[M+CH3COO]- 487.15205 223.0
[M+Na-2H]- 449.11287 187.5
[M]+ 428.13765 195.4
[M]- 428.13875 195.4
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.