CID 485970

[(1s)-1-(n-{(1s)-1-[n-(4-{(2s)-2-[(2s)-3-phenyl-2-(phenylcarbonyloxyamino)propanoylamino]-3-methylbutanoylamino}(1s,4s,2r,3r)-2,3-dihydroxy-5-phenyl-1-benzylpentyl)carbamoyl]-2-methylpropyl}carbamoyl)-2-phenylethyl]amino benzoate

Structural Information

Molecular Formula
C60H68N6O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H]([C@@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=CC=C3)NOC(=O)C4=CC=CC=C4)O)O)NC(=O)[C@H](CC5=CC=CC=C5)NOC(=O)C6=CC=CC=C6
InChI
InChI=1S/C60H68N6O10/c1-39(2)51(63-55(69)49(37-43-27-15-7-16-28-43)65-75-59(73)45-31-19-9-20-32-45)57(71)61-47(35-41-23-11-5-12-24-41)53(67)54(68)48(36-42-25-13-6-14-26-42)62-58(72)52(40(3)4)64-56(70)50(38-44-29-17-8-18-30-44)66-76-60(74)46-33-21-10-22-34-46/h5-34,39-40,47-54,65-68H,35-38H2,1-4H3,(H,61,71)(H,62,72)(H,63,69)(H,64,70)/t47-,48-,49-,50-,51-,52-,53+,54+/m0/s1
InChIKey
MOQHSSIKSZWZCP-AYTYRCCSSA-N
Compound name
[[(2S)-1-[[(2S)-1-[[(2S,3R,4R,5S)-5-[[(2S)-2-[[(2S)-2-(benzoyloxyamino)-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1032.4996 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1033.5069 309.0
[M+Na]+ 1055.4888 313.3
[M-H]- 1031.4923 319.6
[M+NH4]+ 1050.5334 315.0
[M+K]+ 1071.4628 303.5
[M+H-H2O]+ 1015.4969 281.4
[M+HCOO]- 1077.4978 314.5
[M+CH3COO]- 1091.5135 316.1
[M+Na-2H]- 1053.4743 346.9
[M]+ 1032.4991 365.9
[M]- 1032.5001 365.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.