CID 53581

Colkhisin

Structural Information

Molecular Formula
C28H37N3O7
SMILES
CC(=O)NC1=C2CC(=O)C(=CC=C2C3=C(C(=C(C=C3CC1)OC)OC)OC)CNCCCC[C@H](C(=O)O)N
InChI
InChI=1S/C28H37N3O7/c1-16(32)31-22-11-9-17-13-24(36-2)26(37-3)27(38-4)25(17)19-10-8-18(23(33)14-20(19)22)15-30-12-6-5-7-21(29)28(34)35/h8,10,13,21,30H,5-7,9,11-12,14-15,29H2,1-4H3,(H,31,32)(H,34,35)/t21-/m1/s1
InChIKey
NRUWROYMQPJMPZ-OAQYLSRUSA-N
Compound name
(2R)-6-[(7-acetamido-1,2,3-trimethoxy-9-oxo-6,8-dihydro-5H-benzo[a]heptalen-10-yl)methylamino]-2-aminohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.2631 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.27038 221.5
[M+Na]+ 550.25232 223.6
[M+NH4]+ 545.29692 222.3
[M+K]+ 566.22626 222.3
[M-H]- 526.25582 221.1
[M+Na-2H]- 548.23777 219.2
[M]+ 527.26255 221.2
[M]- 527.26365 221.2
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.