CID 472299

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

Structural Information

Molecular Formula
C41H54N6O8
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(=O)CN(C(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)N
InChI
InChI=1S/C41H54N6O8/c1-7-27(2)35(37(50)44-33(39(52)54-6)25-30-21-15-10-16-22-30)46-36(49)31(23-28-17-11-8-12-18-28)43-34(48)26-47(42)38(51)32(24-29-19-13-9-14-20-29)45-40(53)55-41(3,4)5/h8-22,27,31-33,35H,7,23-26,42H2,1-6H3,(H,43,48)(H,44,50)(H,45,53)(H,46,49)/t27-,31-,32-,33-,35-/m0/s1
InChIKey
RWGVXFHXQGIXNL-NLQTYAGUSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[amino-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.4003 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.40758 269.4
[M+Na]+ 781.38952 272.8
[M-H]- 757.39302 275.5
[M+NH4]+ 776.43412 273.9
[M+K]+ 797.36346 263.6
[M+H-H2O]+ 741.39756 246.2
[M+HCOO]- 803.39850 274.6
[M+CH3COO]- 817.41415 305.0
[M+Na-2H]- 779.37497 305.3
[M]+ 758.39975 315.6
[M]- 758.40085 315.6
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.