CID 3013665

L-asparagine, 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-threonyl-l-leucyl-, methyl ester

Structural Information

Molecular Formula
C49H76N8O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)N)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)O
InChI
InChI=1S/C49H76N8O14/c1-26(2)22-34(44(62)54-36(25-37(50)59)48(66)68-10)53-47(65)43(30(9)58)56-39(61)14-12-20-70-32-18-16-31-17-19-40(51-33(31)24-32)71-21-13-15-38(60)55-41(28(5)6)46(64)52-35(23-27(3)4)45(63)57-42(29(7)8)49(67)69-11/h16-19,24,26-30,34-36,41-43,58H,12-15,20-23,25H2,1-11H3,(H2,50,59)(H,52,64)(H,53,65)(H,54,62)(H,55,60)(H,56,61)(H,57,63)/t30-,34+,35+,36+,41+,42+,43+/m1/s1
InChIKey
NFDUJAMQTMVHON-LSTYXJTDSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S,3R)-1-[[(2S)-1-[[(2S)-4-amino-1-methoxy-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]quinolin-2-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1000.5481 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1001.5554 312.2
[M+Na]+ 1023.5373 306.7
[M-H]- 999.54082 319.5
[M+NH4]+ 1018.5819 313.7
[M+K]+ 1039.5113 298.6
[M+H-H2O]+ 983.54536 288.2
[M+HCOO]- 1045.5463 313.2
[M+CH3COO]- 1059.5620 314.9
[M+Na-2H]- 1021.5228 351.2
[M]+ 1000.5476 351.8
[M]- 1000.5486 351.8
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.