CID 473297

Boc-f.psi.[ch2nh]fef-nh-(ch2)5-co-tlnf-oh

Structural Information

Molecular Formula
C66H90N10O15
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)CCCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C66H90N10O15/c1-41(2)34-50(61(85)73-52(39-54(67)78)62(86)75-53(64(88)89)38-46-28-18-10-19-29-46)74-63(87)57(42(3)77)76-55(79)30-20-11-21-33-68-58(82)51(37-45-26-16-9-17-27-45)72-59(83)48(31-32-56(80)81)71-60(84)49(36-44-24-14-8-15-25-44)69-40-47(35-43-22-12-7-13-23-43)70-65(90)91-66(4,5)6/h7-10,12-19,22-29,41-42,47-53,57,69,77H,11,20-21,30-40H2,1-6H3,(H2,67,78)(H,68,82)(H,70,90)(H,71,84)(H,72,83)(H,73,85)(H,74,87)(H,75,86)(H,76,79)(H,80,81)(H,88,89)/t42-,47+,48+,49+,50+,51+,52+,53+,57+/m1/s1
InChIKey
GEPIIGHVSMSZRZ-BYRVOATASA-N
Compound name
(4S)-5-[[(2S)-1-[[6-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(1S)-1-carboxy-2-phenylethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-6-oxohexyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1262.6587 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1263.6660 345.1
[M+Na]+ 1285.6479 339.8
[M-H]- 1261.6514 355.8
[M+NH4]+ 1280.6925 347.0
[M+K]+ 1301.6219 334.5
[M+H-H2O]+ 1245.6560 315.3
[M+HCOO]- 1307.6569 345.4
[M+CH3COO]- 1321.6726 345.9
[M+Na-2H]- 1283.6334 390.3
[M]+ 1262.6582 383.7
[M]- 1262.6592 383.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.