CID 122717

Nhdip

Structural Information

Molecular Formula
C43H59N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](CC(C)C)[C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)COC3=CC=CC4=CC=CC=C43)O)O
InChI
InChI=1S/C43H59N7O7/c1-7-28(6)38(43(56)46-23-30-15-10-11-18-45-30)50-41(54)33(19-26(2)3)39(52)40(53)34(20-27(4)5)49-42(55)35(21-31-22-44-25-47-31)48-37(51)24-57-36-17-12-14-29-13-8-9-16-32(29)36/h8-18,22,25-28,33-35,38-40,52-53H,7,19-21,23-24H2,1-6H3,(H,44,47)(H,46,56)(H,48,51)(H,49,55)(H,50,54)/t28-,33-,34-,35-,38-,39+,40+/m0/s1
InChIKey
VFXBGUYEVNSPLY-LETNQRCJSA-N
Compound name
(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-3-(1H-imidazol-5-yl)-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-(2-methylpropyl)octanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

785.4476 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.45488 266.8
[M+Na]+ 808.43682 270.5
[M-H]- 784.44032 269.5
[M+NH4]+ 803.48142 270.4
[M+K]+ 824.41076 261.5
[M+H-H2O]+ 768.44486 242.6
[M+HCOO]- 830.44580 271.0
[M+CH3COO]- 844.46145 300.4
[M+Na-2H]- 806.42227 290.0
[M]+ 785.44705 312.5
[M]- 785.44815 312.5
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

patents stripe