CID 71316973

(2s,3s,4s,5r,6s)-6-[(2s,4s)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

Structural Information

Molecular Formula
C29H42NO11P
SMILES
C1CCC(CC1)[C@@H]2C[C@H](N(C2)C(=O)CP(=O)(CCCCC3=CC=CC=C3)O)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O
InChI
InChI=1S/C29H42NO11P/c31-22(17-42(38,39)14-8-7-11-18-9-3-1-4-10-18)30-16-20(19-12-5-2-6-13-19)15-21(30)28(37)41-29-25(34)23(32)24(33)26(40-29)27(35)36/h1,3-4,9-10,19-21,23-26,29,32-34H,2,5-8,11-17H2,(H,35,36)(H,38,39)/t20-,21+,23+,24+,25-,26+,29+/m1/s1
InChIKey
MEKOZVBEQBWEGK-CXOPANLHSA-N
Compound name
(2S,3S,4S,5R,6S)-6-[(2S,4S)-4-cyclohexyl-1-[2-[hydroxy(4-phenylbutyl)phosphoryl]acetyl]pyrrolidine-2-carbonyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.2496 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.25688 235.2
[M+Na]+ 634.23882 229.1
[M-H]- 610.24232 236.6
[M+NH4]+ 629.28342 231.4
[M+K]+ 650.21276 230.1
[M+H-H2O]+ 594.24686 224.5
[M+HCOO]- 656.24780 239.2
[M+CH3COO]- 670.26345 252.7
[M+Na-2H]- 632.22427 223.4
[M]+ 611.24905 229.2
[M]- 611.25015 229.2
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.