CID 472312

Boc-phe.psi.-(connh2)gly-ile-phe-ome

Structural Information

Molecular Formula
C32H45N5O7
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)CN(C(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)N
InChI
InChI=1S/C32H45N5O7/c1-7-21(2)27(28(39)34-25(30(41)43-6)19-23-16-12-9-13-17-23)36-26(38)20-37(33)29(40)24(18-22-14-10-8-11-15-22)35-31(42)44-32(3,4)5/h8-17,21,24-25,27H,7,18-20,33H2,1-6H3,(H,34,39)(H,35,42)(H,36,38)/t21-,24-,25-,27-/m0/s1
InChIKey
KNNRTKOEGXLRQB-DJESZUOASA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[2-[amino-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

611.3319 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.33918 248.2
[M+Na]+ 634.32112 241.2
[M-H]- 610.32462 238.5
[M+NH4]+ 629.36572 237.6
[M+K]+ 650.29506 245.2
[M+H-H2O]+ 594.32916 237.4
[M+HCOO]- 656.33010 216.5
[M+CH3COO]- 670.34575 277.5
[M+Na-2H]- 632.30657 240.7
[M]+ 611.33135 249.9
[M]- 611.33245 249.9
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.