CID 15956230

4-[[(1s)-2-[[(1s)-1-[[(1s)-2-[[(1s)-1-(benzenesulfonylcarbamoyl)butyl]amino]-1-(cyclohexylmethyl)-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-1-cyclohexyl-2-oxo-ethyl]amino]-4-oxo-butanoic acid

Structural Information

Molecular Formula
C38H59N5O9S
SMILES
CCC[C@@H](C(=O)NS(=O)(=O)C1=CC=CC=C1)NC(=O)[C@H](CC2CCCCC2)NC(=O)[C@H](C(C)CC)NC(=O)[C@H](C3CCCCC3)NC(=O)CCC(=O)O
InChI
InChI=1S/C38H59N5O9S/c1-4-15-29(36(48)43-53(51,52)28-20-13-8-14-21-28)39-35(47)30(24-26-16-9-6-10-17-26)40-37(49)33(25(3)5-2)42-38(50)34(27-18-11-7-12-19-27)41-31(44)22-23-32(45)46/h8,13-14,20-21,25-27,29-30,33-34H,4-7,9-12,15-19,22-24H2,1-3H3,(H,39,47)(H,40,49)(H,41,44)(H,42,50)(H,43,48)(H,45,46)/t25?,29-,30-,33-,34-/m0/s1
InChIKey
JMQUXLYXTOOWNQ-HHQJWXOKSA-N
Compound name
4-[[(1S)-2-[[(2S)-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]-1-cyclohexyl-2-oxoethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

761.4033 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 762.41058 263.4
[M+Na]+ 784.39252 264.6
[M-H]- 760.39602 266.6
[M+NH4]+ 779.43712 266.3
[M+K]+ 800.36646 257.8
[M+H-H2O]+ 744.40056 241.2
[M+HCOO]- 806.40150 267.2
[M+CH3COO]- 820.41715 297.1
[M+Na-2H]- 782.37797 297.5
[M]+ 761.40275 300.4
[M]- 761.40385 300.4
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.