CID 119058179

S-(3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oyl)-4'-phosphopantetheine(2-)

Structural Information

Molecular Formula
C38H67N2O11PS
SMILES
C[C@H](CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C
InChI
InChI=1S/C38H67N2O11PS/c1-22(26-10-11-27-32-28(20-30(43)38(26,27)6)37(5)14-12-25(41)18-24(37)19-29(32)42)8-7-9-23(2)35(47)53-17-16-39-31(44)13-15-40-34(46)33(45)36(3,4)21-51-52(48,49)50/h22-30,32-33,41-43,45H,7-21H2,1-6H3,(H,39,44)(H,40,46)(H2,48,49,50)/t22-,23?,24+,25-,26-,27+,28+,29-,30+,32+,33+,37+,38-/m1/s1
InChIKey
FIWSQOCVKNESKS-JWGNTNLOSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (6R)-2-methyl-6-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]heptanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

790.42035 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 791.42763 257.5
[M+Na]+ 813.40957 261.7
[M-H]- 789.41307 258.7
[M+NH4]+ 808.45417 259.9
[M+K]+ 829.38351 255.7
[M+H-H2O]+ 773.41761 241.3
[M+HCOO]- 835.41855 261.3
[M+CH3COO]- 849.43420 292.3
[M+Na-2H]- 811.39502 280.3
[M]+ 790.41980 272.7
[M]- 790.42090 272.7
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

No patent data available for this compound.