CID 472304

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

Structural Information

Molecular Formula
C39H50N4O8
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)N(C(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C39H50N4O8/c1-7-26(2)33(35(45)40-31(37(47)50-6)24-28-19-13-9-14-20-28)42-34(44)32(25-29-21-15-10-16-22-29)43(49)36(46)30(23-27-17-11-8-12-18-27)41-38(48)51-39(3,4)5/h8-22,26,30-33,49H,7,23-25H2,1-6H3,(H,40,45)(H,41,48)(H,42,44)/t26-,30-,31-,32-,33-/m0/s1
InChIKey
ZITRLMFGRWHIPW-NKZKHMIMSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S)-2-[hydroxy-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

702.36285 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 703.37013 264.8
[M+Na]+ 725.35207 255.2
[M-H]- 701.35557 270.4
[M+NH4]+ 720.39667 249.9
[M+K]+ 741.32601 259.4
[M+H-H2O]+ 685.36011 253.3
[M+HCOO]- 747.36105 228.5
[M+CH3COO]- 761.37670 288.6
[M+Na-2H]- 723.33752 256.9
[M]+ 702.36230 266.9
[M]- 702.36340 266.9
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.