CID 507059

(4r)-4-(n-{(1s)-1-[n-((1s)-1-{n-[(1s)-1-(n-{(1s)-1-[n-(phenylsulfonyl)carbamoyl]butyl}carbamoyl)-2-cyclohexylethyl]carbamoyl}-2-methylbutyl)carbamoyl]-3-methylbutyl}carbamoyl)-4-(3-carboxypropanoylamino)butanoic acid

Structural Information

Molecular Formula
C41H64N6O12S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C41H64N6O12S/c1-6-14-29(40(56)47-60(58,59)28-17-12-9-13-18-28)43-38(54)32(24-27-15-10-8-11-16-27)45-41(57)36(26(5)7-2)46-39(55)31(23-25(3)4)44-37(53)30(19-21-34(49)50)42-33(48)20-22-35(51)52/h9,12-13,17-18,25-27,29-32,36H,6-8,10-11,14-16,19-24H2,1-5H3,(H,42,48)(H,43,54)(H,44,53)(H,45,57)(H,46,55)(H,47,56)(H,49,50)(H,51,52)/t26-,29-,30+,31-,32-,36-/m0/s1
InChIKey
WNSBAXAZRSIVHW-TXPZQZBDSA-N
Compound name
(4R)-5-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-(benzenesulfonamido)-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

864.4303 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 865.43758 274.4
[M+Na]+ 887.41952 273.0
[M-H]- 863.42302 280.6
[M+NH4]+ 882.46412 277.3
[M+K]+ 903.39346 266.0
[M+H-H2O]+ 847.42756 252.1
[M+HCOO]- 909.42850 277.8
[M+CH3COO]- 923.44415 316.4
[M+Na-2H]- 885.40497 312.9
[M]+ 864.42975 314.5
[M]- 864.43085 314.5
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.