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

literature stripe

Patent stripe

patents stripe