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 313.6
[M+Na]+ 1128.4682 313.7
[M-H]- 1104.4717 322.7
[M+NH4]+ 1123.5128 317.4
[M+K]+ 1144.4422 307.8
[M+H-H2O]+ 1088.4763 288.4
[M+HCOO]- 1150.4772 316.7
[M+CH3COO]- 1164.4929 318.1
[M+Na-2H]- 1126.4537 349.8
[M]+ 1105.4785 357.9
[M]- 1105.4795 357.9
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.