CID 9962301

J-104871

Structural Information

Molecular Formula
C38H32N2O12
SMILES
C[C@H]([C@H](C/C=C/C1=NC2=CC=CC=C2O1)C3=CC4=C(C=C3)OCO4)N(CC5=CC6=CC=CC=C6C=C5)C(=O)[C@@H]7[C@@H](OC(O7)(C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C38H32N2O12/c1-21(26(25-15-16-29-30(18-25)49-20-48-29)9-6-12-31-39-27-10-4-5-11-28(27)50-31)40(19-22-13-14-23-7-2-3-8-24(23)17-22)34(41)32-33(35(42)43)52-38(51-32,36(44)45)37(46)47/h2-8,10-18,21,26,32-33H,9,19-20H2,1H3,(H,42,43)(H,44,45)(H,46,47)/b12-6+/t21-,26+,32+,33-/m1/s1
InChIKey
CXDSZFRIMJUZKT-MRGWGSTCSA-N
Compound name
(4R,5S)-5-[[(E,2R,3R)-3-(1,3-benzodioxol-5-yl)-6-(1,3-benzoxazol-2-yl)hex-5-en-2-yl]-(naphthalen-2-ylmethyl)carbamoyl]-1,3-dioxolane-2,2,4-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

708.1955 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 709.20278 247.6
[M+Na]+ 731.18472 250.5
[M-H]- 707.18822 252.8
[M+NH4]+ 726.22932 252.2
[M+K]+ 747.15866 255.9
[M+H-H2O]+ 691.19276 237.9
[M+HCOO]- 753.19370 253.4
[M+CH3COO]- 767.20935 256.8
[M+Na-2H]- 729.17017 262.6
[M]+ 708.19495 278.2
[M]- 708.19605 278.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe