CID 3013663

Methyl (2s)-2-[[(2s,3s)-2-[[(2s,3r)-3-hydroxy-2-[4-[[2-[4-[[(1s,2r)-2-hydroxy-1-[[(1s,2s)-1-[[(1s)-1-methoxycarbonyl-2-methyl-propyl]carbamoyl]-2-methyl-butyl]carbamoyl]propyl]amino]-4-oxo-butoxy]-7-quinolyl]oxy]butanoylamino]butanoyl]amino]-3-methyl-pentanoyl]amino]-3-methyl-butanoate

Structural Information

Molecular Formula
C49H77N7O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)OC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=N2)OCCCC(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C49H77N7O14/c1-13-28(7)40(44(61)53-38(26(3)4)48(65)67-11)55-46(63)42(30(9)57)51-35(59)17-15-23-69-33-21-19-32-20-22-37(50-34(32)25-33)70-24-16-18-36(60)52-43(31(10)58)47(64)56-41(29(8)14-2)45(62)54-39(27(5)6)49(66)68-12/h19-22,25-31,38-43,57-58H,13-18,23-24H2,1-12H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,55,63)(H,56,64)/t28-,29-,30+,31+,38-,39-,40-,41-,42-,43-/m0/s1
InChIKey
OBZJWZXFZIOJJM-ZGBQXCOJSA-N
Compound name
methyl (2S)-2-[[(2S,3S)-2-[[(2S,3R)-3-hydroxy-2-[4-[2-[4-[[(2S,3R)-3-hydroxy-1-[[(2S,3S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-4-oxobutoxy]quinolin-7-yl]oxybutanoylamino]butanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

987.55286 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.56014 308.3
[M+Na]+ 1010.5421 303.7
[M-H]- 986.54558 315.9
[M+NH4]+ 1005.5867 310.2
[M+K]+ 1026.5160 294.4
[M+H-H2O]+ 970.55012 284.7
[M+HCOO]- 1032.5511 309.9
[M+CH3COO]- 1046.5667 311.7
[M+Na-2H]- 1008.5275 346.3
[M]+ 987.55231 348.5
[M]- 987.55341 348.5
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.