CID 5480799

Noa-val-cva-thr-amp

Structural Information

Molecular Formula
C42H59N5O7
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](C(C)O)C(=O)NCC4=CC=CC=N4
InChI
InChI=1S/C42H59N5O7/c1-26(2)33(40(51)47-39(28(5)48)41(52)44-24-31-18-11-12-21-43-31)23-35(49)34(22-29-14-7-6-8-15-29)45-42(53)38(27(3)4)46-37(50)25-54-36-20-13-17-30-16-9-10-19-32(30)36/h9-13,16-21,26-29,33-35,38-39,48-49H,6-8,14-15,22-25H2,1-5H3,(H,44,52)(H,45,53)(H,46,50)(H,47,51)/t28?,33-,34?,35-,38-,39-/m0/s1
InChIKey
BLVQJUBWGQNMPI-AQGHBBIASA-N
Compound name
(2S,4S)-6-cyclohexyl-4-hydroxy-N-[(2S)-3-hydroxy-1-oxo-1-(pyridin-2-ylmethylamino)butan-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

745.44147 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.44875 266.6
[M+Na]+ 768.43069 268.8
[M-H]- 744.43419 267.3
[M+NH4]+ 763.47529 257.1
[M+K]+ 784.40463 255.9
[M+H-H2O]+ 728.43873 255.7
[M+HCOO]- 790.43967 268.4
[M+CH3COO]- 804.45532 297.2
[M+Na-2H]- 766.41614 297.2
[M]+ 745.44092 308.1
[M]- 745.44202 308.1
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