CID 451797

134527-87-0

Structural Information

Molecular Formula
C44H66N8O8
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H]([C@@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O)O)C(C)C
InChI
InChI=1S/C44H66N8O8/c1-10-28(6)36(42(58)47-24-30-18-14-15-19-46-30)52-41(57)35(27(4)5)38(54)37(53)32(20-26(2)3)49-40(56)34(22-31-23-45-25-48-31)50-39(55)33(21-29-16-12-11-13-17-29)51-43(59)60-44(7,8)9/h11-19,23,25-28,32-38,53-54H,10,20-22,24H2,1-9H3,(H,45,48)(H,47,58)(H,49,56)(H,50,55)(H,51,59)(H,52,57)/t28-,32-,33-,34-,35+,36-,37+,38-/m0/s1
InChIKey
KSMBSRZMXQIWHU-OFAMWEBGSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6S,7R)-5,6-dihydroxy-2,8-dimethyl-7-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

834.50037 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 835.50765 275.7
[M+Na]+ 857.48959 277.2
[M-H]- 833.49309 279.4
[M+NH4]+ 852.53419 278.7
[M+K]+ 873.46353 268.3
[M+H-H2O]+ 817.49763 250.2
[M+HCOO]- 879.49857 279.0
[M+CH3COO]- 893.51422 309.9
[M+Na-2H]- 855.47504 302.3
[M]+ 834.49982 320.0
[M]- 834.50092 320.0
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.