CID 5480798

Noa-val-cva-ser-amp

Structural Information

Molecular Formula
C41H57N5O7
SMILES
CC(C)[C@H](C[C@@H](C(CC1CCCCC1)NC(=O)[C@H](C(C)C)NC(=O)COC2=CC=CC3=CC=CC=C32)O)C(=O)N[C@@H](CO)C(=O)NCC4=CC=CC=N4
InChI
InChI=1S/C41H57N5O7/c1-26(2)32(39(50)45-34(24-47)40(51)43-23-30-17-10-11-20-42-30)22-35(48)33(21-28-13-6-5-7-14-28)44-41(52)38(27(3)4)46-37(49)25-53-36-19-12-16-29-15-8-9-18-31(29)36/h8-12,15-20,26-28,32-35,38,47-48H,5-7,13-14,21-25H2,1-4H3,(H,43,51)(H,44,52)(H,45,50)(H,46,49)/t32-,33?,34-,35-,38-/m0/s1
InChIKey
XBXDONBYTDPERN-KHUKWVIBSA-N
Compound name
(2S,4S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]-5-[[(2S)-3-methyl-2-[(2-naphthalen-1-yloxyacetyl)amino]butanoyl]amino]-2-propan-2-ylhexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

731.4258 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.43308 263.6
[M+Na]+ 754.41502 250.4
[M-H]- 730.41852 264.5
[M+NH4]+ 749.45962 254.7
[M+K]+ 770.38896 252.7
[M+H-H2O]+ 714.42306 252.3
[M+HCOO]- 776.42400 266.6
[M+CH3COO]- 790.43965 293.9
[M+Na-2H]- 752.40047 293.4
[M]+ 731.42525 258.7
[M]- 731.42635 258.7
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.