CID 480951

Apicidin a

Structural Information

Molecular Formula
C33H47N5O5
SMILES
CCC(C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CCCCCC(=O)CC
InChI
InChI=1S/C33H47N5O5/c1-4-21(3)29-33(43)38-18-12-11-17-28(38)32(42)35-26(16-8-6-7-13-23(39)5-2)30(40)36-27(31(41)37-29)19-22-20-34-25-15-10-9-14-24(22)25/h9-10,14-15,20-21,26-29,34H,4-8,11-13,16-19H2,1-3H3,(H,35,42)(H,36,40)(H,37,41)/t21?,26-,27-,28+,29-/m0/s1
InChIKey
BHYPIIUJEQHYIP-FFSUGSTCSA-N
Compound name
(3S,6S,9S,12R)-3-butan-2-yl-6-(1H-indol-3-ylmethyl)-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

32
Patents

593.3577 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.36498 246.9
[M+Na]+ 616.34692 246.9
[M-H]- 592.35042 240.1
[M+NH4]+ 611.39152 240.9
[M+K]+ 632.32086 238.7
[M+H-H2O]+ 576.35496 239.4
[M+HCOO]- 638.35590 243.3
[M+CH3COO]- 652.37155 251.1
[M+Na-2H]- 614.33237 234.6
[M]+ 593.35715 237.6
[M]- 593.35825 237.6
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

patents stripe