CID 477842

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

Structural Information

Molecular Formula
C33H34N2O8
SMILES
CC(C)[C@@H](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)O)O
InChI
InChI=1S/C33H34N2O8/c1-16(2)26(32(40)41)34-30(38)24-13-18-9-5-7-11-20(18)22(28(24)36)15-23-21-12-8-6-10-19(21)14-25(29(23)37)31(39)35-27(17(3)4)33(42)43/h5-14,16-17,26-27,36-37H,15H2,1-4H3,(H,34,38)(H,35,39)(H,40,41)(H,42,43)/t26-,27-/m0/s1
InChIKey
QCTIMTLTSKPFME-SVBPBHIXSA-N
Compound name
(2S)-2-[[4-[[3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carbonyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.2315 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.23878 236.4
[M+Na]+ 609.22072 235.7
[M-H]- 585.22422 238.4
[M+NH4]+ 604.26532 236.7
[M+K]+ 625.19466 235.7
[M+H-H2O]+ 569.22876 227.2
[M+HCOO]- 631.22970 244.3
[M+CH3COO]- 645.24535 264.1
[M+Na-2H]- 607.20617 229.8
[M]+ 586.23095 238.0
[M]- 586.23205 238.0
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.