CID 472298

Boc-phe.psi.-(ch2nh)phe-ile-phe-ome

Structural Information

Molecular Formula
C39H52N4O6
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CC2=CC=CC=C2)NC[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C
InChI
InChI=1S/C39H52N4O6/c1-7-27(2)34(36(45)42-33(37(46)48-6)25-30-21-15-10-16-22-30)43-35(44)32(24-29-19-13-9-14-20-29)40-26-31(23-28-17-11-8-12-18-28)41-38(47)49-39(3,4)5/h8-22,27,31-34,40H,7,23-26H2,1-6H3,(H,41,47)(H,42,45)(H,43,44)/t27-,31-,32-,33-,34-/m0/s1
InChIKey
VBYDOKRAQUDTLX-YNUAGZMFSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

672.3887 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39598 264.2
[M+Na]+ 695.37792 255.2
[M-H]- 671.38142 269.6
[M+NH4]+ 690.42252 260.1
[M+K]+ 711.35186 256.2
[M+H-H2O]+ 655.38596 252.0
[M+HCOO]- 717.38690 276.7
[M+CH3COO]- 731.40255 284.2
[M+Na-2H]- 693.36337 257.1
[M]+ 672.38815 265.4
[M]- 672.38925 265.4
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.