CID 506751

(4s)-4-amino-5-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-[[(1s)-1-[5-(2,6-dichlorophenyl)oxazole-2-carbonyl]propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-3-hydroxy-3-oxo-propyl]amino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C38H53Cl2N7O11
SMILES
CC[C@@H](C(=O)C1=NC=C(O1)C2=C(C=CC=C2Cl)Cl)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C38H53Cl2N7O11/c1-8-23(32(52)38-42-16-26(58-38)29-20(39)10-9-11-21(29)40)43-34(54)24(14-17(2)3)45-36(56)30(18(4)5)47-37(57)31(19(6)7)46-35(55)25(15-28(50)51)44-33(53)22(41)12-13-27(48)49/h9-11,16-19,22-25,30-31H,8,12-15,41H2,1-7H3,(H,43,54)(H,44,53)(H,45,56)(H,46,55)(H,47,57)(H,48,49)(H,50,51)/t22-,23-,24-,25-,30-,31-/m0/s1
InChIKey
VXNOEERQRKPLCX-HKSHTPPISA-N
Compound name
(4S)-4-amino-5-[[(2S)-3-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[5-(2,6-dichlorophenyl)-1,3-oxazol-2-yl]-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

853.318 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.32528 262.2
[M+Na]+ 876.30722 260.7
[M-H]- 852.31072 269.9
[M+NH4]+ 871.35182 265.9
[M+K]+ 892.28116 257.2
[M+H-H2O]+ 836.31526 242.7
[M+HCOO]- 898.31620 266.4
[M+CH3COO]- 912.33185 269.2
[M+Na-2H]- 874.29267 299.0
[M]+ 853.31745 304.5
[M]- 853.31855 304.5
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.