CID 465221

Chembl69781

Structural Information

Molecular Formula
C45H55N5O8
SMILES
CC(C)C(C(=O)N[C@@H](CC1=CC=CC=C1)CC(C[C@H](CC2=CC=CC=C2)NC(=O)C(C(C)C)NC(=O)OCC3=CC=CC=C3)[N+](=O)[O-])NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C45H55N5O8/c1-31(2)40(48-44(53)57-29-35-21-13-7-14-22-35)42(51)46-37(25-33-17-9-5-10-18-33)27-39(50(55)56)28-38(26-34-19-11-6-12-20-34)47-43(52)41(32(3)4)49-45(54)58-30-36-23-15-8-16-24-36/h5-24,31-32,37-41H,25-30H2,1-4H3,(H,46,51)(H,47,52)(H,48,53)(H,49,54)/t37-,38-,39?,40?,41?/m0/s1
InChIKey
OATDOQKMYUXABX-MZCWGEOOSA-N
Compound name
benzyl N-[3-methyl-1-[[(2S,6S)-6-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-nitro-1,7-diphenylheptan-2-yl]amino]-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

793.4051 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.41238 281.3
[M+Na]+ 816.39432 266.4
[M-H]- 792.39782 287.6
[M+NH4]+ 811.43892 270.9
[M+K]+ 832.36826 265.1
[M+H-H2O]+ 776.40236 271.3
[M+HCOO]- 838.40330 250.1
[M+CH3COO]- 852.41895 295.0
[M+Na-2H]- 814.37977 305.2
[M]+ 793.40455 278.8
[M]- 793.40565 278.8
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

No patent data available for this compound.