CID 3011023

Schembl7277646

Structural Information

Molecular Formula
C40H53N5O8
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)NC(CC1=CC=CC=C1)C(C(CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)NC(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C40H53N5O8/c1-26(2)21-32(45-38(50)52-25-29-19-13-8-14-20-29)36(48)43-33(24-34(41)46)37(49)42-30(22-27-15-9-6-10-16-27)35(47)31(23-28-17-11-7-12-18-28)44-39(51)53-40(3,4)5/h6-20,26,30-33,35,47H,21-25H2,1-5H3,(H2,41,46)(H,42,49)(H,43,48)(H,44,51)(H,45,50)/t30?,31?,32-,33-,35?/m0/s1
InChIKey
ZPCIRCQEAMSWFO-VPMKXGQQSA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-4-amino-1-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,5-diphenylpentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

731.3894 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.39668 261.8
[M+Na]+ 754.37862 265.7
[M-H]- 730.38212 267.0
[M+NH4]+ 749.42322 266.1
[M+K]+ 770.35256 256.7
[M+H-H2O]+ 714.38666 238.8
[M+HCOO]- 776.38760 267.0
[M+CH3COO]- 790.40325 294.5
[M+Na-2H]- 752.36407 295.8
[M]+ 731.38885 304.8
[M]- 731.38995 304.8
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

patents stripe