CID 73091955

71872-47-4

Structural Information

Molecular Formula
C34H53N3O9S
SMILES
CCOC(=O)CCCC(C(C=CC=CC=CCC=CCCCC=C)SCC(C(=O)NCC(=O)OC)NC(=O)CCC(C(=O)OC)N)O
InChI
InChI=1S/C34H53N3O9S/c1-5-7-8-9-10-11-12-13-14-15-16-17-20-29(28(38)19-18-21-31(40)46-6-2)47-25-27(33(42)36-24-32(41)44-3)37-30(39)23-22-26(35)34(43)45-4/h5,10-11,13-17,20,26-29,38H,1,6-9,12,18-19,21-25,35H2,2-4H3,(H,36,42)(H,37,39)
InChIKey
HNNZXGKURRYRCB-UHFFFAOYSA-N
Compound name
ethyl 6-[2-[(4-amino-5-methoxy-5-oxopentanoyl)amino]-3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanyl-5-hydroxyicosa-7,9,11,14,19-pentaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

679.3503 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.35758 263.0
[M+Na]+ 702.33952 273.7
[M-H]- 678.34302 269.1
[M+NH4]+ 697.38412 274.7
[M+K]+ 718.31346 271.9
[M+H-H2O]+ 662.34756 263.4
[M+HCOO]- 724.34850 249.5
[M+CH3COO]- 738.36415 276.4
[M+Na-2H]- 700.32497 250.4
[M]+ 679.34975 256.5
[M]- 679.35085 256.5
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

No patent data available for this compound.