CID 3013664

L-leucine, n-[4-[[2-[[(6s,9s,12s)-6,12-bis(1-methylethyl)-9-(2-methylpropyl)-4,7,10,13-tetraoxo-14-oxa-5,8,11-triazapentadec-1-yl]oxy]-7-quinolinyl]oxy]-1-oxobutyl]-l-isoleucyl-l-threonyl-, methyl ester

Structural Information

Molecular Formula
C51H81N7O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)OC)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/C51H81N7O13/c1-14-32(10)44(48(64)58-45(33(11)59)49(65)54-38(26-29(4)5)50(66)68-12)56-40(61)17-15-23-70-35-21-19-34-20-22-41(52-36(34)27-35)71-24-16-18-39(60)55-42(30(6)7)47(63)53-37(25-28(2)3)46(62)57-43(31(8)9)51(67)69-13/h19-22,27-33,37-38,42-45,59H,14-18,23-26H2,1-13H3,(H,53,63)(H,54,65)(H,55,60)(H,56,61)(H,57,62)(H,58,64)/t32-,33+,37-,38-,42-,43-,44-,45-/m0/s1
InChIKey
NMUBHEDRSSZPLP-HMDVQFAKSA-N
Compound name
methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S,3S)-2-[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]-3-methylpentanoyl]amino]butanoyl]amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

999.58923 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.5965 312.2
[M+Na]+ 1022.5784 308.4
[M-H]- 998.58195 320.0
[M+NH4]+ 1017.6231 314.5
[M+K]+ 1038.5524 298.1
[M+H-H2O]+ 982.58649 288.8
[M+HCOO]- 1044.5874 314.1
[M+CH3COO]- 1058.6031 345.2
[M+Na-2H]- 1020.5639 350.7
[M]+ 999.58868 354.8
[M]- 999.58978 354.8
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.