CID 507074

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-2-[[(1s)-1-(benzenesulfonylcarbamoyl)butyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]carbamoyl]-3-methyl-butyl]carbamoyl]-4-hydroxy-4-oxo-butyl]amino]-4-[(4-hydroxy-4-oxo-butanoyl)amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C46H71N7O15S
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)[C@H](CCC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C46H71N7O15S/c1-6-14-31(45(65)53-69(67,68)30-17-12-9-13-18-30)48-43(63)35(26-29-15-10-8-11-16-29)51-46(66)40(28(5)7-2)52-44(64)34(25-27(3)4)50-42(62)33(20-23-38(57)58)49-41(61)32(19-22-37(55)56)47-36(54)21-24-39(59)60/h9,12-13,17-18,27-29,31-35,40H,6-8,10-11,14-16,19-26H2,1-5H3,(H,47,54)(H,48,63)(H,49,61)(H,50,62)(H,51,66)(H,52,64)(H,53,65)(H,55,56)(H,57,58)(H,59,60)/t28-,31-,32-,33+,34-,35-,40-/m0/s1
InChIKey
NXYPXEXUUSPFJV-HBNMKURTSA-N
Compound name
(4S)-5-[[(2R)-1-[[(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-carboxy-1-oxobutan-2-yl]amino]-4-(3-carboxypropanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

993.4729 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 994.48018 292.8
[M+Na]+ 1016.4621 288.1
[M-H]- 992.46562 300.6
[M+NH4]+ 1011.5067 294.8
[M+K]+ 1032.4361 282.4
[M+H-H2O]+ 976.47016 268.9
[M+HCOO]- 1038.4711 294.7
[M+CH3COO]- 1052.4868 296.8
[M+Na-2H]- 1014.4476 334.1
[M]+ 993.47235 330.0
[M]- 993.47345 330.0
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

No patent data available for this compound.