CID 507064

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-[(1-oxalocyclopropyl)amino]-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
C40H62N6O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)C(=O)O)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/C40H62N6O15/c1-5-22(4)32(38(59)44-27(20-23-9-7-6-8-10-23)37(58)46-40(17-18-40)33(54)39(60)61)45-36(57)26(19-21(2)3)43-35(56)25(12-15-30(50)51)42-34(55)24(11-14-29(48)49)41-28(47)13-16-31(52)53/h21-27,32H,5-20H2,1-4H3,(H,41,47)(H,42,55)(H,43,56)(H,44,59)(H,45,57)(H,46,58)(H,48,49)(H,50,51)(H,52,53)(H,60,61)/t22-,24-,25+,26-,27-,32-/m0/s1
InChIKey
IJJAASPOBPIVST-UWIAJDIOSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-[(1-oxalocyclopropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-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

866.4273 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.43458 258.3
[M+Na]+ 889.41652 254.1
[M-H]- 865.42002 264.7
[M+NH4]+ 884.46112 259.7
[M+K]+ 905.39046 248.4
[M+H-H2O]+ 849.42456 234.2
[M+HCOO]- 911.42550 260.5
[M+CH3COO]- 925.44115 263.5
[M+Na-2H]- 887.40197 297.9
[M]+ 866.42675 286.4
[M]- 866.42785 286.4
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.