CID 471888

(2s)-n-[4-((2s)-2-{(2s)-3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanoylamino)(1s,4s,2r,3r)-2,3-dihydroxy-6-methyl-1-(2-methylpropyl)heptyl]-2-{(2s)-3-phenyl-2-[(phenylmethoxy)carbonylamino]propanoylamino}-3-methylbutanamide

Structural Information

Molecular Formula
C56H76N6O10
SMILES
CC(C)C[C@@H]([C@H]([C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)OCC4=CC=CC=C4
InChI
InChI=1S/C56H76N6O10/c1-35(2)29-43(57-53(67)47(37(5)6)61-51(65)45(31-39-21-13-9-14-22-39)59-55(69)71-33-41-25-17-11-18-26-41)49(63)50(64)44(30-36(3)4)58-54(68)48(38(7)8)62-52(66)46(32-40-23-15-10-16-24-40)60-56(70)72-34-42-27-19-12-20-28-42/h9-28,35-38,43-50,63-64H,29-34H2,1-8H3,(H,57,67)(H,58,68)(H,59,69)(H,60,70)(H,61,65)(H,62,66)/t43-,44-,45-,46-,47-,48-,49+,50+/m0/s1
InChIKey
ZMYBDGAYPIRYPR-HENAHUQASA-N
Compound name
benzyl N-[(2S)-1-[[(2S)-1-[[(4S,5R,6R,7S)-5,6-dihydroxy-2,9-dimethyl-7-[[(2S)-3-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]butanoyl]amino]decan-4-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.5623 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.56958 312.7
[M+Na]+ 1015.5515 314.2
[M-H]- 991.55502 323.1
[M+NH4]+ 1010.5961 317.7
[M+K]+ 1031.5255 304.4
[M+H-H2O]+ 975.55956 286.2
[M+HCOO]- 1037.5605 317.2
[M+CH3COO]- 1051.5762 318.8
[M+Na-2H]- 1013.5370 352.6
[M]+ 992.56175 366.8
[M]- 992.56285 366.8
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.