CID 477843

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

Structural Information

Molecular Formula
C32H32N2O8
SMILES
CC(C)[C@@H](C(=O)O)NC(=O)C1=CC2=CC=CC=C2C(=C1O)C3=C(C(=CC4=CC=CC=C43)C(=O)N[C@@H](C(C)C)C(=O)O)O
InChI
InChI=1S/C32H32N2O8/c1-15(2)25(31(39)40)33-29(37)21-13-17-9-5-7-11-19(17)23(27(21)35)24-20-12-8-6-10-18(20)14-22(28(24)36)30(38)34-26(16(3)4)32(41)42/h5-16,25-26,35-36H,1-4H3,(H,33,37)(H,34,38)(H,39,40)(H,41,42)/t25-,26-/m0/s1
InChIKey
UTJSVKGNTWKVPU-UIOOFZCWSA-N
Compound name
(2S)-2-[[4-[3-[[(1S)-1-carboxy-2-methylpropyl]carbamoyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalene-2-carbonyl]amino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

572.2159 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 573.22318 232.1
[M+Na]+ 595.20512 231.9
[M-H]- 571.20862 234.3
[M+NH4]+ 590.24972 233.0
[M+K]+ 611.17906 232.0
[M+H-H2O]+ 555.21316 223.1
[M+HCOO]- 617.21410 240.4
[M+CH3COO]- 631.22975 261.4
[M+Na-2H]- 593.19057 226.0
[M]+ 572.21535 233.5
[M]- 572.21645 233.5
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.