CID 5289442

Pnu177836

Structural Information

Molecular Formula
C31H47N3O9
SMILES
CCCCCN[C@@H]([C@H](CC1=CC(=C(C=C1)OCC(=O)O)C(=O)O)N[C@H]([C@H](CC2=CC=CC=C2)N[C@@H](O)OC(C)(C)C)O)O
InChI
InChI=1S/C31H47N3O9/c1-5-6-10-15-32-27(37)23(18-21-13-14-25(42-19-26(35)36)22(16-21)29(39)40)33-28(38)24(17-20-11-8-7-9-12-20)34-30(41)43-31(2,3)4/h7-9,11-14,16,23-24,27-28,30,32-34,37-38,41H,5-6,10,15,17-19H2,1-4H3,(H,35,36)(H,39,40)/t23-,24-,27+,28-,30-/m0/s1
InChIKey
WVFJFYADATXBBE-JIFQQKSFSA-N
Compound name
2-(carboxymethoxy)-5-[(2S,3R)-3-hydroxy-2-[[(1S,2S)-1-hydroxy-2-[[(S)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3-phenylpropyl]amino]-3-(pentylamino)propyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

605.33124 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 606.33852 241.2
[M+Na]+ 628.32046 234.1
[M-H]- 604.32396 238.4
[M+NH4]+ 623.36506 222.7
[M+K]+ 644.29440 235.7
[M+H-H2O]+ 588.32850 231.4
[M+HCOO]- 650.32944 215.0
[M+CH3COO]- 664.34509 263.4
[M+Na-2H]- 626.30591 233.9
[M]+ 605.33069 241.9
[M]- 605.33179 241.9
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.