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]+ 657.312976 222.5
[M+Na]+ 679.294918 238.6
[M-H]- 655.298424 240.7
[M+NH4]+ 674.339523 238.6
[M+K]+ 695.268858 231.2
[M+H-H2O]+ 639.302960 223.5
[M+HCOO]- 701.303901 220.5
[M+CH3COO]- 715.319551 277.0
[M+Na-2H]- 677.280366 269.5
[M]+ 656.30515142 218.5
[M]- 656.30624858 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.