CID 507073

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[1-(1h-tetrazol-5-yl)cyclopropyl]amino]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
C39H62N10O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C3=NNN=N3)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/C39H62N10O12/c1-5-22(4)32(37(61)43-27(20-23-9-7-6-8-10-23)36(60)45-39(17-18-39)38-46-48-49-47-38)44-35(59)26(19-21(2)3)42-34(58)25(12-15-30(53)54)41-33(57)24(11-14-29(51)52)40-28(50)13-16-31(55)56/h21-27,32H,5-20H2,1-4H3,(H,40,50)(H,41,57)(H,42,58)(H,43,61)(H,44,59)(H,45,60)(H,51,52)(H,53,54)(H,55,56)(H,46,47,48,49)/t22-,24-,25+,26-,27-,32-/m0/s1
InChIKey
RWAQLHZQERTCFI-UWIAJDIOSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2H-tetrazol-5-yl)cyclopropyl]amino]propan-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

862.4549 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 863.46218 258.7
[M+Na]+ 885.44412 255.5
[M-H]- 861.44762 258.8
[M+NH4]+ 880.48872 258.6
[M+K]+ 901.41806 249.4
[M+H-H2O]+ 845.45216 232.1
[M+HCOO]- 907.45310 259.2
[M+CH3COO]- 921.46875 262.1
[M+Na-2H]- 883.42957 284.6
[M]+ 862.45435 285.8
[M]- 862.45545 285.8
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.