CID 16729949

Schembl13537997

Structural Information

Molecular Formula
C42H65N4O13PS
SMILES
CCCCOC(=O)[C@H](C)NP(=O)(COC1=CC=C(C=C1)S(=O)(=O)N(C[C@H]([C@H](CC2=CC=CC=C2)NC(=O)O[C@H]3CO[C@@H]4[C@H]3CCO4)O)CC(C)C)N[C@@H](C)C(=O)OCCCC
InChI
InChI=1S/C42H65N4O13PS/c1-7-9-21-54-39(48)30(5)44-60(51,45-31(6)40(49)55-22-10-8-2)28-58-33-16-18-34(19-17-33)61(52,53)46(25-29(3)4)26-37(47)36(24-32-14-12-11-13-15-32)43-42(50)59-38-27-57-41-35(38)20-23-56-41/h11-19,29-31,35-38,41,47H,7-10,20-28H2,1-6H3,(H,43,50)(H2,44,45,51)/t30-,31-,35-,36-,37+,38-,41+/m0/s1
InChIKey
LPLXMTIORIZGQO-UHOJVEDUSA-N
Compound name
butyl (2S)-2-[[[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-[[(2S)-1-butoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

896.40063 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.40791 287.5
[M+Na]+ 919.38985 291.0
[M-H]- 895.39335 294.5
[M+NH4]+ 914.43445 291.9
[M+K]+ 935.36379 289.6
[M+H-H2O]+ 879.39789 270.7
[M+HCOO]- 941.39883 292.3
[M+CH3COO]- 955.41448 317.5
[M+Na-2H]- 917.37530 311.6
[M]+ 896.40008 318.4
[M]- 896.40118 318.4
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

patents stripe