CID 3073050

L-phenylalanine, n-(n-(n-(n,o-bis(1,1-dimethylethoxy)carbonyl)-l-tyrosyl)-d-alanylglycyl)-

Structural Information

Molecular Formula
C33H44N4O10
SMILES
C[C@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC2=CC=C(C=C2)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H44N4O10/c1-20(27(39)34-19-26(38)36-25(29(41)42)18-21-11-9-8-10-12-21)35-28(40)24(37-30(43)46-32(2,3)4)17-22-13-15-23(16-14-22)45-31(44)47-33(5,6)7/h8-16,20,24-25H,17-19H2,1-7H3,(H,34,39)(H,35,40)(H,36,38)(H,37,43)(H,41,42)/t20-,24+,25+/m1/s1
InChIKey
JXWNQJZNDGYPAD-YNJKOYDBSA-N
Compound name
(2S)-2-[[2-[[(2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propanoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.3057 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.31298 243.2
[M+Na]+ 679.29492 254.3
[M+NH4]+ 674.33952 252.9
[M+K]+ 695.26886 249.7
[M-H]- 655.29842 254.4
[M+Na-2H]- 677.28037 251.9
[M]+ 656.30515 248.9
[M]- 656.30625 248.9
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

No patent data available for this compound.