CID 462007

Xj104

Structural Information

Molecular Formula
C56H71N4O8P
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H]2[C@H](OP(O2)(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C56H71N4O8P/c1-38(2)47(59-53(63)65-55(5,6)7)51(61)57-45(36-40-26-16-11-17-27-40)49-50(46(37-41-28-18-12-19-29-41)58-52(62)48(39(3)4)60-54(64)66-56(8,9)10)68-69(67-49,42-30-20-13-21-31-42,43-32-22-14-23-33-43)44-34-24-15-25-35-44/h11-35,38-39,45-50H,36-37H2,1-10H3,(H,57,61)(H,58,62)(H,59,63)(H,60,64)/t45-,46-,47-,48-,49+,50+/m0/s1
InChIKey
UDHXMZFFNFJDNK-NDKHYYEUSA-N
Compound name
tert-butyl N-[(2S)-3-methyl-1-[[(1S)-1-[(4R,5R)-5-[(1S)-1-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-phenylethyl]-2,2,2-triphenyl-1,3,2lambda5-dioxaphospholan-4-yl]-2-phenylethyl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

958.501 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 959.50828 295.4
[M+Na]+ 981.49022 303.3
[M-H]- 957.49372 306.0
[M+NH4]+ 976.53482 302.2
[M+K]+ 997.46416 294.4
[M+H-H2O]+ 941.49826 273.4
[M+HCOO]- 1003.4992 302.4
[M+CH3COO]- 1017.5149 329.1
[M+Na-2H]- 979.47567 326.6
[M]+ 958.50045 342.7
[M]- 958.50155 342.7
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