CID 6475574

(e,4s)-4-[[3-hydroxy-4-[2-hydroxy-3-[[(e,1s)-4-hydroxy-1-isopropyl-4-oxo-but-2-enyl]carbamoyl]-1-naphthyl]naphthalene-2-carbonyl]amino]-5-methyl-hex-2-enoic acid

Structural Information

Molecular Formula
C36H36N2O8
SMILES
CC([C@H](NC(=O)C1=CC2=CC=CC=C2C(=C1O)C3=C(C(=CC4=CC=CC=C34)C(=O)N[C@@H](C(C)C)/C=C/C(=O)O)O)/C=C/C(=O)O)C
InChI
InChI=1S/C36H36N2O8/c1-19(2)27(13-15-29(39)40)37-35(45)25-17-21-9-5-7-11-23(21)31(33(25)43)32-24-12-8-6-10-22(24)18-26(34(32)44)36(46)38-28(20(3)4)14-16-30(41)42/h5-20,27-28,43-44H,1-4H3,(H,37,45)(H,38,46)(H,39,40)(H,41,42)/b15-13+,16-14+/t27-,28-/m1/s1
InChIKey
GEJAYYQYDBSQGL-KYANFWBQSA-N
Compound name
(E,4S)-4-[[4-[3-[[(E,3S)-1-carboxy-4-methylpent-1-en-3-yl]carbamoyl]-2-hydroxynaphthalen-1-yl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-methylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.2472 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.25448 247.3
[M+Na]+ 647.23642 246.0
[M-H]- 623.23992 248.8
[M+NH4]+ 642.28102 246.0
[M+K]+ 663.21036 244.4
[M+H-H2O]+ 607.24446 237.9
[M+HCOO]- 669.24540 254.7
[M+CH3COO]- 683.26105 270.1
[M+Na-2H]- 645.22187 239.5
[M]+ 624.24665 248.3
[M]- 624.24775 248.3
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.