CID 3013661

(4s)-5-[[(1s)-1-carbamoyl-3-methyl-butyl]amino]-4-[4-[[2-[4-[[(1s)-1-[[(1s)-1-[[(1s)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-3-methyl-butyl]carbamoyl]-2-methyl-propyl]amino]-4-oxo-butoxy]-7-quinolyl]oxy]butanoylamino]-5-oxo-pentanoic acid

Structural Information

Molecular Formula
C45H69N7O12
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=N2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C45H69N7O12/c1-25(2)22-33(41(46)57)49-42(58)31(17-19-38(55)56)47-35(53)12-10-20-63-30-16-14-29-15-18-37(48-32(29)24-30)64-21-11-13-36(54)51-39(27(5)6)44(60)50-34(23-26(3)4)43(59)52-40(28(7)8)45(61)62-9/h14-16,18,24-28,31,33-34,39-40H,10-13,17,19-23H2,1-9H3,(H2,46,57)(H,47,53)(H,49,58)(H,50,60)(H,51,54)(H,52,59)(H,55,56)/t31-,33-,34-,39-,40-/m0/s1
InChIKey
KQRBVVSCUCQQEN-PXXMRVIGSA-N
Compound name
(4S)-5-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-[4-[2-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]quinolin-7-yl]oxybutanoylamino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

899.5004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 900.50768 293.9
[M+Na]+ 922.48962 291.0
[M-H]- 898.49312 299.5
[M+NH4]+ 917.53422 296.0
[M+K]+ 938.46356 282.2
[M+H-H2O]+ 882.49766 271.3
[M+HCOO]- 944.49860 296.1
[M+CH3COO]- 958.51425 331.1
[M+Na-2H]- 920.47507 330.4
[M]+ 899.49985 334.4
[M]- 899.50095 334.4
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.