CID 6475573

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

Structural Information

Molecular Formula
C37H38N2O8
SMILES
CC([C@H](NC(=O)C1=CC2=CC=CC=C2C(=C1O)CC3=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/C37H38N2O8/c1-20(2)30(13-15-32(40)41)38-36(46)28-17-22-9-5-7-11-24(22)26(34(28)44)19-27-25-12-8-6-10-23(25)18-29(35(27)45)37(47)39-31(21(3)4)14-16-33(42)43/h5-18,20-21,30-31,44-45H,19H2,1-4H3,(H,38,46)(H,39,47)(H,40,41)(H,42,43)/b15-13+,16-14+/t30-,31-/m1/s1
InChIKey
MYZNTGOFIDXCCL-QFSKHCFASA-N
Compound name
(E,4S)-4-[[4-[[3-[[(E,3S)-1-carboxy-4-methylpent-1-en-3-yl]carbamoyl]-2-hydroxynaphthalen-1-yl]methyl]-3-hydroxynaphthalene-2-carbonyl]amino]-5-methylhex-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.2628 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.27008 251.5
[M+Na]+ 661.25202 249.7
[M-H]- 637.25552 252.8
[M+NH4]+ 656.29662 249.6
[M+K]+ 677.22596 248.0
[M+H-H2O]+ 621.26006 241.9
[M+HCOO]- 683.26100 258.5
[M+CH3COO]- 697.27665 272.8
[M+Na-2H]- 659.23747 243.2
[M]+ 638.26225 252.8
[M]- 638.26335 252.8
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.