CID 5482170

Methyl (2s)-2-[(2s)-2-((2s)-2-{[5-(n-{(1s)-1-[n-((1s)-1-{n-[(1s)-1-(methoxycarbonyl)ethyl]carbamoyl}-3-methylbutyl)carbamoyl]-2-phenylethyl}carbamoyl)(3s,4s,2r,5r)-3,4-dihydroxyoxolan-2-yl]carbonylamino}-3-phenylpropanoylamino)-4-methylpentanoylamino]propanoate

Structural Information

Molecular Formula
C44H62N6O13
SMILES
C[C@@H](C(=O)OC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H]2[C@H]([C@@H]([C@@H](O2)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC)O)O
InChI
InChI=1S/C44H62N6O13/c1-23(2)19-29(37(53)45-25(5)43(59)61-7)47-39(55)31(21-27-15-11-9-12-16-27)49-41(57)35-33(51)34(52)36(63-35)42(58)50-32(22-28-17-13-10-14-18-28)40(56)48-30(20-24(3)4)38(54)46-26(6)44(60)62-8/h9-18,23-26,29-36,51-52H,19-22H2,1-8H3,(H,45,53)(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58)/t25-,26-,29-,30-,31-,32-,33-,34-,35+,36+/m0/s1
InChIKey
QYQYYGAJUYORMI-DZDUBOAQSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]oxolane-2-carbonyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

882.4375 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 883.44478 300.0
[M+Na]+ 905.42672 297.6
[M-H]- 881.43022 308.5
[M+NH4]+ 900.47132 303.3
[M+K]+ 921.40066 295.2
[M+H-H2O]+ 865.43476 278.0
[M+HCOO]- 927.43570 303.1
[M+CH3COO]- 941.45135 305.1
[M+Na-2H]- 903.41217 336.3
[M]+ 882.43695 340.8
[M]- 882.43805 340.8
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.