CID 15956227

(4s)-5-[[(1s)-2-[[(1s)-1-(benzenesulfonylcarbamoyl)butyl]amino]-1-(2-naphthylmethyl)-2-oxo-ethyl]amino]-4-[[(2s)-2-cyclohexyl-2-[(4-hydroxy-4-oxo-butanoyl)amino]acetyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C41H51N5O11S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](CC2=CC3=CC=CC=C3C=C2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C4CCCCC4)NC(=O)CCC(=O)O
InChI
InChI=1S/C41H51N5O11S/c1-2-11-31(40(54)46-58(56,57)30-16-7-4-8-17-30)42-39(53)33(25-26-18-19-27-12-9-10-15-29(27)24-26)44-38(52)32(20-22-35(48)49)43-41(55)37(28-13-5-3-6-14-28)45-34(47)21-23-36(50)51/h4,7-10,12,15-19,24,28,31-33,37H,2-3,5-6,11,13-14,20-23,25H2,1H3,(H,42,53)(H,43,55)(H,44,52)(H,45,47)(H,46,54)(H,48,49)(H,50,51)/t31-,32-,33-,37-/m0/s1
InChIKey
LDUNJXZZXYKFLM-GIOIUPFBSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-4-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

821.33057 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 822.33785 269.0
[M+Na]+ 844.31979 271.4
[M-H]- 820.32329 273.7
[M+NH4]+ 839.36439 272.7
[M+K]+ 860.29373 263.8
[M+H-H2O]+ 804.32783 246.6
[M+HCOO]- 866.32877 273.5
[M+CH3COO]- 880.34442 305.5
[M+Na-2H]- 842.30524 302.1
[M]+ 821.33002 310.2
[M]- 821.33112 310.2
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.