CID 119058177

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

Structural Information

Molecular Formula
C35H61N2O11PS
SMILES
C[C@H](CCC(=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/C35H61N2O11PS/c1-20(6-9-29(42)50-15-14-36-28(41)11-13-37-32(44)31(43)33(2,3)19-48-49(45,46)47)23-7-8-24-30-25(18-27(40)35(23,24)5)34(4)12-10-22(38)16-21(34)17-26(30)39/h20-27,30-31,38-40,43H,6-19H2,1-5H3,(H,36,41)(H,37,44)(H2,45,46,47)/t20-,21+,22-,23-,24+,25+,26-,27+,30+,31+,34+,35-/m1/s1
InChIKey
UPYNKWYJRGJDLW-PVNVRVFMSA-N
Compound name
S-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-phosphonooxybutanoyl]amino]propanoylamino]ethyl] (4R)-4-[(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]pentanethioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

748.37335 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 749.38063 249.6
[M+Na]+ 771.36257 253.9
[M-H]- 747.36607 249.9
[M+NH4]+ 766.40717 251.8
[M+K]+ 787.33651 248.6
[M+H-H2O]+ 731.37061 233.8
[M+HCOO]- 793.37155 253.3
[M+CH3COO]- 807.38720 283.8
[M+Na-2H]- 769.34802 271.1
[M]+ 748.37280 262.5
[M]- 748.37390 262.5
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

No patent data available for this compound.