CID 473296

Boc-f.psi.[ch2nh]fef-nh-(ch2)3-co-tlnf-oh

Structural Information

Molecular Formula
C64H86N10O15
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)CCCNC(=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/C64H86N10O15/c1-39(2)32-48(59(83)71-50(37-52(65)76)60(84)73-51(62(86)87)36-44-26-17-10-18-27-44)72-61(85)55(40(3)75)74-53(77)28-19-31-66-56(80)49(35-43-24-15-9-16-25-43)70-57(81)46(29-30-54(78)79)69-58(82)47(34-42-22-13-8-14-23-42)67-38-45(33-41-20-11-7-12-21-41)68-63(88)89-64(4,5)6/h7-18,20-27,39-40,45-51,55,67,75H,19,28-38H2,1-6H3,(H2,65,76)(H,66,80)(H,68,88)(H,69,82)(H,70,81)(H,71,83)(H,72,85)(H,73,84)(H,74,77)(H,78,79)(H,86,87)/t40-,45+,46+,47+,48+,49+,50+,51+,55+/m1/s1
InChIKey
JZDBVIOUUFIPQX-DJPGOPOFSA-N
Compound name
(4S)-5-[[(2S)-1-[[4-[[(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]-4-oxobutyl]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

1234.6274 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1235.6347 340.7
[M+Na]+ 1257.6166 335.4
[M-H]- 1233.6201 351.5
[M+NH4]+ 1252.6612 342.7
[M+K]+ 1273.5906 330.4
[M+H-H2O]+ 1217.6247 311.0
[M+HCOO]- 1279.6256 341.2
[M+CH3COO]- 1293.6413 341.8
[M+Na-2H]- 1255.6021 385.8
[M]+ 1234.6269 379.7
[M]- 1234.6279 379.7
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.