CID 16729866

Schembl14600565

Structural Information

Molecular Formula
C38H53N4O11PS
SMILES
C[C@@H](C(=O)OC(C)C)NP(=O)(COC1=CC=C(C=C1)C[C@@H]([C@@H](CN(CC(C)C)S(=O)(=O)C2=CC=C(C=C2)N)O)NC(=O)O[C@H]3CCOC3)OC4=CC=CC=C4
InChI
InChI=1S/C38H53N4O11PS/c1-26(2)22-42(55(47,48)34-17-13-30(39)14-18-34)23-36(43)35(40-38(45)52-33-19-20-49-24-33)21-29-11-15-31(16-12-29)50-25-54(46,53-32-9-7-6-8-10-32)41-28(5)37(44)51-27(3)4/h6-18,26-28,33,35-36,43H,19-25,39H2,1-5H3,(H,40,45)(H,41,46)/t28-,33-,35-,36+,54?/m0/s1
InChIKey
XLHMIVFBGCDBOQ-ZKZKTDTMSA-N
Compound name
propan-2-yl (2S)-2-[[[4-[(2S,3R)-4-[(4-aminophenyl)sulfonyl-(2-methylpropyl)amino]-3-hydroxy-2-[[(3S)-oxolan-3-yl]oxycarbonylamino]butyl]phenoxy]methyl-phenoxyphosphoryl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

804.3169 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 805.32418 272.4
[M+Na]+ 827.30612 279.0
[M-H]- 803.30962 279.1
[M+NH4]+ 822.35072 277.6
[M+K]+ 843.28006 272.0
[M+H-H2O]+ 787.31416 252.9
[M+HCOO]- 849.31510 278.3
[M+CH3COO]- 863.33075 301.7
[M+Na-2H]- 825.29157 298.5
[M]+ 804.31635 308.2
[M]- 804.31745 308.2
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

patents stripe