CID 44134956

117756-27-1

Structural Information

Molecular Formula
C32H39N5O8
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)NC(=O)C(CCCCN)NC(=O)C(CC3=CC=CC=C3)NC(=O)C(C)NC(=O)CCC(=O)O
InChI
InChI=1S/C32H39N5O8/c1-19-16-29(41)45-26-18-22(11-12-23(19)26)35-31(43)24(10-6-7-15-33)36-32(44)25(17-21-8-4-3-5-9-21)37-30(42)20(2)34-27(38)13-14-28(39)40/h3-5,8-9,11-12,16,18,20,24-25H,6-7,10,13-15,17,33H2,1-2H3,(H,34,38)(H,35,43)(H,36,44)(H,37,42)(H,39,40)
InChIKey
GAQKKPHZOUJFMZ-UHFFFAOYSA-N
Compound name
4-[[1-[[1-[[6-amino-1-[(4-methyl-2-oxochromen-7-yl)amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

621.27985 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.28713 250.4
[M+Na]+ 644.26907 245.7
[M-H]- 620.27257 254.2
[M+NH4]+ 639.31367 247.5
[M+K]+ 660.24301 247.7
[M+H-H2O]+ 604.27711 238.8
[M+HCOO]- 666.27805 264.5
[M+CH3COO]- 680.29370 279.0
[M+Na-2H]- 642.25452 281.1
[M]+ 621.27930 251.6
[M]- 621.28040 251.6
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.