CID 3009469

[(2s)-1-[(2s)-2-[[2-[[(2s,5s)-9-amino-2-isopropyl-5-[[2-(2-naphthyloxy)acetyl]amino]-4-oxo-nonanoyl]amino]acetyl]amino]-3-methyl-butanoyl]pyrrolidin-2-yl]methyl n-cyclohexylcarbamate

Structural Information

Molecular Formula
C43H64N6O8
SMILES
CC(C)[C@H](CC(=O)[C@H](CCCCN)NC(=O)COC1=CC2=CC=CC=C2C=C1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3COC(=O)NC4CCCCC4
InChI
InChI=1S/C43H64N6O8/c1-28(2)35(24-37(50)36(18-10-11-21-44)47-39(52)27-56-34-20-19-30-13-8-9-14-31(30)23-34)41(53)45-25-38(51)48-40(29(3)4)42(54)49-22-12-17-33(49)26-57-43(55)46-32-15-6-5-7-16-32/h8-9,13-14,19-20,23,28-29,32-33,35-36,40H,5-7,10-12,15-18,21-22,24-27,44H2,1-4H3,(H,45,53)(H,46,55)(H,47,52)(H,48,51)/t33-,35-,36-,40-/m0/s1
InChIKey
CRFKFDOVZSMPEJ-UJLVWWFJSA-N
Compound name
[(2S)-1-[(2S)-2-[[2-[[(2S,5S)-9-amino-5-[(2-naphthalen-2-yloxyacetyl)amino]-4-oxo-2-propan-2-ylnonanoyl]amino]acetyl]amino]-3-methylbutanoyl]pyrrolidin-2-yl]methyl N-cyclohexylcarbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

792.4786 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 793.48588 277.6
[M+Na]+ 815.46782 278.3
[M-H]- 791.47132 279.7
[M+NH4]+ 810.51242 280.0
[M+K]+ 831.44176 274.5
[M+H-H2O]+ 775.47586 254.4
[M+HCOO]- 837.47680 280.5
[M+CH3COO]- 851.49245 309.2
[M+Na-2H]- 813.45327 306.1
[M]+ 792.47805 313.2
[M]- 792.47915 313.2
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.