CID 16729715

Schembl14417597

Structural Information

Molecular Formula
C51H67N4O14PS
SMILES
CCOC(=O)[C@H](CC1=CC=CC=C1)NP(=O)(COC2=CC=C(C=C2)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C3=CC=C(C=C3)OC)O)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)N[C@@H](CC6=CC=CC=C6)C(=O)OCC
InChI
InChI=1S/C51H67N4O14PS/c1-6-64-48(57)44(29-36-14-10-8-11-15-36)53-70(60,54-45(49(58)65-7-2)30-37-16-12-9-13-17-37)34-68-40-20-18-38(19-21-40)28-43(52-51(59)69-47-33-67-50-42(47)26-27-66-50)46(56)32-55(31-35(3)4)71(61,62)41-24-22-39(63-5)23-25-41/h8-25,35,42-47,50,56H,6-7,26-34H2,1-5H3,(H,52,59)(H2,53,54,60)/t42-,43-,44-,45-,46+,47-,50+/m0/s1
InChIKey
XABOQVLZKFGSAZ-BHPOYDILSA-N
Compound name
ethyl (2S)-2-[[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-[[(2S)-1-ethoxy-1-oxo-3-phenylpropan-2-yl]amino]phosphoryl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1022.4112 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1023.4185 311.3
[M+Na]+ 1045.4004 317.3
[M-H]- 1021.4039 320.7
[M+NH4]+ 1040.4450 317.1
[M+K]+ 1061.3744 313.8
[M+H-H2O]+ 1005.4085 292.2
[M+HCOO]- 1067.4094 316.8
[M+CH3COO]- 1081.4251 318.6
[M+Na-2H]- 1043.3859 335.7
[M]+ 1022.4107 349.5
[M]- 1022.4117 349.5
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

patents stripe