CID 5277665

Schembl14190676

Structural Information

Molecular Formula
C37H49NO10
SMILES
CCCCCCCCCC(=O)CCCC/C=C/[C@H](C(=O)N[C@@H](CC1=CC=C(C=C1)OC2=CC=CC=C2)C(=O)O)[C@@](CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C37H49NO10/c1-2-3-4-5-6-7-11-16-28(39)17-12-8-9-15-20-31(37(47,36(45)46)26-33(40)41)34(42)38-32(35(43)44)25-27-21-23-30(24-22-27)48-29-18-13-10-14-19-29/h10,13-15,18-24,31-32,47H,2-9,11-12,16-17,25-26H2,1H3,(H,38,42)(H,40,41)(H,43,44)(H,45,46)/b20-15+/t31-,32+,37+/m1/s1
InChIKey
AIDOSRZLMIGVRT-XKJRDRPJSA-N
Compound name
(2S)-2-[(E,2S)-1-[[(1S)-1-carboxy-2-(4-phenoxyphenyl)ethyl]amino]-1,9-dioxooctadec-3-en-2-yl]-2-hydroxybutanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

667.33563 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34291 224.2
[M+Na]+ 690.32485 232.8
[M-H]- 666.32835 227.7
[M+NH4]+ 685.36945 231.9
[M+K]+ 706.29879 228.0
[M+H-H2O]+ 650.33289 224.8
[M+HCOO]- 712.33383 224.7
[M+CH3COO]- 726.34948 268.0
[M+Na-2H]- 688.31030 213.1
[M]+ 667.33508 221.5
[M]- 667.33618 221.5
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

patents stripe