CID 3008532

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

Structural Information

Molecular Formula
C41H65N7O11S
SMILES
CC[C@@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC)C(=O)CCC2=NC=CS2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C41H65N7O11S/c1-7-24(5)36(41(59)47-30(21-26-12-10-9-11-13-26)38(56)44-27(8-2)32(50)15-16-33-42-18-19-60-33)48-40(58)29(20-23(3)4)46-37(55)28(14-17-34(51)52)45-39(57)31(22-35(53)54)43-25(6)49/h18-19,23-24,26-31,36H,7-17,20-22H2,1-6H3,(H,43,49)(H,44,56)(H,45,57)(H,46,55)(H,47,59)(H,48,58)(H,51,52)(H,53,54)/t24-,27+,28-,29+,30+,31+,36+/m1/s1
InChIKey
PTZVSXPCGHLLQM-LJRBRHFKSA-N
Compound name
(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S)-1-[[(2S,3R)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[(3S)-4-oxo-6-(1,3-thiazol-2-yl)hexan-3-yl]amino]propan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

863.4463 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 864.45358 282.0
[M+Na]+ 886.43552 279.9
[M-H]- 862.43902 288.2
[M+NH4]+ 881.48012 284.9
[M+K]+ 902.40946 275.9
[M+H-H2O]+ 846.44356 259.3
[M+HCOO]- 908.44450 285.0
[M+CH3COO]- 922.46015 316.9
[M+Na-2H]- 884.42097 316.2
[M]+ 863.44575 324.5
[M]- 863.44685 324.5
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.