CID 5480800

Noa-ser-cva-ile-amp

Structural Information

Molecular Formula
C42H59N5O7
SMILES
CC[C@H](C)C(C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H](C(CC2CCCCC2)NC(=O)[C@H](CO)NC(=O)COC3=CC=CC4=CC=CC=C43)O)C(C)C
InChI
InChI=1S/C42H59N5O7/c1-5-28(4)39(42(53)44-24-31-18-11-12-21-43-31)47-40(51)33(27(2)3)23-36(49)34(22-29-14-7-6-8-15-29)46-41(52)35(25-48)45-38(50)26-54-37-20-13-17-30-16-9-10-19-32(30)37/h9-13,16-21,27-29,33-36,39,48-49H,5-8,14-15,22-26H2,1-4H3,(H,44,53)(H,45,50)(H,46,52)(H,47,51)/t28-,33-,34?,35-,36-,39?/m0/s1
InChIKey
FSDJNLCRSURYBE-JKTGEDSGSA-N
Compound name
(2S,4S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-3-hydroxy-2-[(2-naphthalen-1-yloxyacetyl)amino]propanoyl]amino]-N-[(3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

745.44147 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.44875 267.3
[M+Na]+ 768.43069 253.7
[M-H]- 744.43419 267.9
[M+NH4]+ 763.47529 257.8
[M+K]+ 784.40463 255.9
[M+H-H2O]+ 728.43873 255.9
[M+HCOO]- 790.43967 269.9
[M+CH3COO]- 804.45532 296.4
[M+Na-2H]- 766.41614 296.2
[M]+ 745.44092 262.7
[M]- 745.44202 262.7
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.