CID 5311016

Bc 264

Structural Information

Molecular Formula
C53H71N9O15S
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CCCC)NC(=O)[C@H](CC2=CC=C(C=C2)OS(=O)(=O)O)NC(=O)OC(C)(C)C)N(C)C(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CC(=O)N
InChI
InChI=1S/C53H71N9O15S/c1-7-9-20-42(62(6)51(71)41(56-45(64)30-43(54)63)28-34-31-55-37-19-15-14-18-36(34)37)50(70)58-40(29-46(65)66)47(67)57-38(26-32-16-12-11-13-17-32)48(68)60-44(21-10-8-2)61-49(69)39(59-52(72)76-53(3,4)5)27-33-22-24-35(25-23-33)77-78(73,74)75/h11-19,22-25,31,38-42,44,55H,7-10,20-21,26-30H2,1-6H3,(H2,54,63)(H,56,64)(H,57,67)(H,58,70)(H,59,72)(H,60,68)(H,61,69)(H,65,66)(H,73,74,75)/t38-,39-,40-,41-,42-,44-/m0/s1
InChIKey
LEXXPLMUWFLNAN-OZUMUDGSSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[(3-amino-3-oxopropanoyl)amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]hexanoyl]amino]-4-[[(2S)-1-[[(1S)-1-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-sulfooxyphenyl)propanoyl]amino]pentyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

0
Patents

1105.479 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.4863 318.0
[M+Na]+ 1128.4682 328.5
[M+NH4]+ 1123.5128 328.2
[M+K]+ 1144.4422 318.4
[M-H]- 1104.4717 323.4
[M+Na-2H]- 1126.4537 345.4
[M]+ 1105.4785 327.4
[M]- 1105.4795 327.4
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.