CID 507066

(4s)-5-[[(1r)-1-[[(1s)-1-[[(1s,2s)-1-[[(1s)-1-(cyclohexylmethyl)-2-oxo-2-[[1-(1h-tetrazole-5-carbonyl)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
C40H62N10O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1CCCCC1)C(=O)NC2(CC2)C(=O)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/C40H62N10O13/c1-5-22(4)32(39(63)44-27(20-23-9-7-6-8-10-23)38(62)46-40(17-18-40)33(58)34-47-49-50-48-34)45-37(61)26(19-21(2)3)43-36(60)25(12-15-30(54)55)42-35(59)24(11-14-29(52)53)41-28(51)13-16-31(56)57/h21-27,32H,5-20H2,1-4H3,(H,41,51)(H,42,59)(H,43,60)(H,44,63)(H,45,61)(H,46,62)(H,52,53)(H,54,55)(H,56,57)(H,47,48,49,50)/t22-,24-,25+,26-,27-,32-/m0/s1
InChIKey
UFJXINSNODDJHG-UWIAJDIOSA-N
Compound name
(4S)-5-[[(2R)-4-carboxy-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-3-cyclohexyl-1-oxo-1-[[1-(2H-tetrazole-5-carbonyl)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

890.44977 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 891.45705 262.1
[M+Na]+ 913.43899 258.1
[M-H]- 889.44249 263.0
[M+NH4]+ 908.48359 261.8
[M+K]+ 929.41293 251.9
[M+H-H2O]+ 873.44703 235.2
[M+HCOO]- 935.44797 262.4
[M+CH3COO]- 949.46362 265.2
[M+Na-2H]- 911.42444 288.4
[M]+ 890.44922 288.9
[M]- 890.45032 288.9
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.