CID 5481395

Boc-phe-his-cvd-ile-amp

Structural Information

Molecular Formula
C46H70N8O7
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)N[C@@H]([C@H]([C@@H]([C@H](CC2CCCCC2)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)OC(C)(C)C)O)O)C(C)C
InChI
InChI=1S/C46H70N8O7/c1-8-30(4)39(44(59)49-27-33-21-15-16-22-48-33)54-38(29(2)3)41(56)40(55)35(23-31-17-11-9-12-18-31)51-43(58)37(25-34-26-47-28-50-34)52-42(57)36(24-32-19-13-10-14-20-32)53-45(60)61-46(5,6)7/h10,13-16,19-22,26,28-31,35-41,54-56H,8-9,11-12,17-18,23-25,27H2,1-7H3,(H,47,50)(H,49,59)(H,51,58)(H,52,57)(H,53,60)/t30-,35-,36-,37-,38+,39-,40+,41+/m0/s1
InChIKey
BRRKOZGZSXHVCH-KDBHKFLFSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5R)-1-cyclohexyl-3,4-dihydroxy-6-methyl-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]heptan-2-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

0
References

0
Patents

846.53674 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.54402 276.8
[M+Na]+ 869.52596 278.7
[M-H]- 845.52946 278.6
[M+NH4]+ 864.57056 279.3
[M+K]+ 885.49990 271.3
[M+H-H2O]+ 829.53400 250.4
[M+HCOO]- 891.53494 279.6
[M+CH3COO]- 905.55059 311.0
[M+Na-2H]- 867.51141 302.6
[M]+ 846.53619 318.1
[M]- 846.53729 318.1
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.