CID 6480364

Schembl6748260

Structural Information

Molecular Formula
C37H49NO10
SMILES
CC(C)CCOC1=CC=C(C=C1)C[C@@H](C(=O)O)NC(=O)[C@@H](/C=C/CCCCCCC(=O)CCC2=CC=CC=C2)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H49NO10/c1-26(2)22-23-48-30-20-17-28(18-21-30)24-32(35(43)44)38-34(42)31(37(47,36(45)46)25-33(40)41)15-11-6-4-3-5-10-14-29(39)19-16-27-12-8-7-9-13-27/h7-9,11-13,15,17-18,20-21,26,31-32,47H,3-6,10,14,16,19,22-25H2,1-2H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b15-11+/t31-,32+,37+/m1/s1
InChIKey
OWDUGWQMXYVVPH-NLLVJBMUSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-[4-(3-methylbutoxy)phenyl]ethyl]amino]-1,11-dioxo-13-phenyltridec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

667.33563 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34291 224.1
[M+Na]+ 690.32485 233.2
[M-H]- 666.32835 229.0
[M+NH4]+ 685.36945 233.3
[M+K]+ 706.29879 229.0
[M+H-H2O]+ 650.33289 225.2
[M+HCOO]- 712.33383 222.2
[M+CH3COO]- 726.34948 268.8
[M+Na-2H]- 688.31030 213.7
[M]+ 667.33508 221.7
[M]- 667.33618 221.7
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