CID 477839

(2s)-2-[[(2s)-2-[[4-[[3-[[(1s)-1-[[(1s)-1-carboxy-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-2-hydroxy-1-naphthyl]methyl]-3-hydroxy-naphthalene-2-carbonyl]amino]-3-methyl-butanoyl]amino]-3-methyl-butanoic acid

Structural Information

Molecular Formula
C43H52N4O10
SMILES
CC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)C1=CC2=CC=CC=C2C(=C1O)CC3=C(C(=CC4=CC=CC=C43)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C43H52N4O10/c1-20(2)32(40(52)46-34(22(5)6)42(54)55)44-38(50)30-17-24-13-9-11-15-26(24)28(36(30)48)19-29-27-16-12-10-14-25(27)18-31(37(29)49)39(51)45-33(21(3)4)41(53)47-35(23(7)8)43(56)57/h9-18,20-23,32-35,48-49H,19H2,1-8H3,(H,44,50)(H,45,51)(H,46,52)(H,47,53)(H,54,55)(H,56,57)/t32-,33-,34-,35-/m0/s1
InChIKey
YPSHTUAXKVERJT-BBACVFHCSA-N
Compound name
(2S)-2-[[(2S)-2-[[4-[[3-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

784.36835 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.37563 272.5
[M+Na]+ 807.35757 276.1
[M-H]- 783.36107 280.6
[M+NH4]+ 802.40217 277.7
[M+K]+ 823.33151 266.2
[M+H-H2O]+ 767.36561 251.8
[M+HCOO]- 829.36655 278.4
[M+CH3COO]- 843.38220 308.6
[M+Na-2H]- 805.34302 307.9
[M]+ 784.36780 320.8
[M]- 784.36890 320.8
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.