CID 71316973

113411-09-9

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 234.6
[M+Na]+ 634.23882 235.4
[M+NH4]+ 629.28342 232.8
[M+K]+ 650.21276 239.5
[M-H]- 610.24232 233.7
[M+Na-2H]- 632.22427 230.6
[M]+ 611.24905 233.2
[M]- 611.25015 233.2
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.