CID 15956226

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

Structural Information

Molecular Formula
C38H53N5O11S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C(C)C)NC(=O)[C@H](CC1=CC2=CC=CC=C2C=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C3CCCCC3)NC(=O)CCC(=O)O
InChI
InChI=1S/C38H53N5O11S/c1-4-10-28(37(51)43-55(53,54)23(2)3)39-36(50)30(22-24-15-16-25-11-8-9-14-27(25)21-24)41-35(49)29(17-19-32(45)46)40-38(52)34(26-12-6-5-7-13-26)42-31(44)18-20-33(47)48/h8-9,11,14-16,21,23,26,28-30,34H,4-7,10,12-13,17-20,22H2,1-3H3,(H,39,50)(H,40,52)(H,41,49)(H,42,44)(H,43,51)(H,45,46)(H,47,48)/t28-,29-,30-,34-/m0/s1
InChIKey
JSDUPMUNFTZVGP-DCMQHHMNSA-N
Compound name
(4S)-4-[[(2S)-2-(3-carboxypropanoylamino)-2-cyclohexylacetyl]amino]-5-[[(2S)-3-naphthalen-2-yl-1-oxo-1-[[(2S)-1-oxo-1-(propan-2-ylsulfonylamino)pentan-2-yl]amino]propan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

787.34625 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 788.35353 261.3
[M+Na]+ 810.33547 262.4
[M-H]- 786.33897 265.8
[M+NH4]+ 805.38007 264.7
[M+K]+ 826.30941 255.2
[M+H-H2O]+ 770.34351 240.2
[M+HCOO]- 832.34445 265.5
[M+CH3COO]- 846.36010 301.7
[M+Na-2H]- 808.32092 295.7
[M]+ 787.34570 300.6
[M]- 787.34680 300.6
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.