CID 497551

5-[[(1s)-1-cyclohexyl-2-[[(1s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[[(1r)-2-hydroxy-2-oxo-1-(sulfanylmethyl)ethyl]amino]-2-oxo-ethyl]carbamoyl]-2-methyl-butyl]amino]-2-oxo-ethyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C31H52N4O8S
SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@H](C2CCCCC2)NC(=O)CCCC(=O)O
InChI
InChI=1S/C31H52N4O8S/c1-3-19(2)26(35-30(41)27(21-13-8-5-9-14-21)34-24(36)15-10-16-25(37)38)29(40)32-22(17-20-11-6-4-7-12-20)28(39)33-23(18-44)31(42)43/h19-23,26-27,44H,3-18H2,1-2H3,(H,32,40)(H,33,39)(H,34,36)(H,35,41)(H,37,38)(H,42,43)/t19?,22-,23-,26-,27-/m0/s1
InChIKey
PVJWJSWVUZSVIW-WFMOUVTFSA-N
Compound name
5-[[(1S)-2-[[(2S)-1-[[(2S)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

640.3506 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.35788 245.1
[M+Na]+ 663.33982 261.1
[M-H]- 639.34332 257.7
[M+NH4]+ 658.38442 258.0
[M+K]+ 679.31376 233.2
[M+H-H2O]+ 623.34786 236.6
[M+HCOO]- 685.34880 236.8
[M+CH3COO]- 699.36445 274.0
[M+Na-2H]- 661.32527 231.8
[M]+ 640.35005 238.4
[M]- 640.35115 238.4
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.