CID 146684833

Spumigin 640

Structural Information

Molecular Formula
C32H44N6O8
SMILES
CC(=O)OC(CC1=CC=C(C=C1)O)C(=O)NC(CCC2=CC=C(C=C2)O)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)CO
InChI
InChI=1S/C32H44N6O8/c1-20(40)46-28(18-22-8-13-25(42)14-9-22)30(44)37-26(15-10-21-6-11-24(41)12-7-21)31(45)38-17-3-5-27(38)29(43)36-23(19-39)4-2-16-35-32(33)34/h6-9,11-14,23,26-28,39,41-42H,2-5,10,15-19H2,1H3,(H,36,43)(H,37,44)(H4,33,34,35)
InChIKey
OKCXALXIVQJLMA-UHFFFAOYSA-N
Compound name
[1-[[1-[2-[[5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.3221 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.32938 247.6
[M+Na]+ 663.31132 250.0
[M-H]- 639.31482 248.2
[M+NH4]+ 658.35592 250.2
[M+K]+ 679.28526 247.7
[M+H-H2O]+ 623.31936 226.2
[M+HCOO]- 685.32030 251.3
[M+CH3COO]- 699.33595 277.4
[M+Na-2H]- 661.29677 274.1
[M]+ 640.32155 278.9
[M]- 640.32265 278.9
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

No patent data available for this compound.