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 222.5
[M+Na]+ 679.29492 238.6
[M-H]- 655.29842 240.7
[M+NH4]+ 674.33952 238.6
[M+K]+ 695.26886 231.2
[M+H-H2O]+ 639.30296 223.5
[M+HCOO]- 701.30390 220.5
[M+CH3COO]- 715.31955 277.0
[M+Na-2H]- 677.28037 269.5
[M]+ 656.30515 218.5
[M]- 656.30625 218.5
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

No patent data available for this compound.