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

literature stripe

Patent stripe

patents stripe