CID 6918328

Apicidin

Structural Information

Molecular Formula
C34H49N5O6
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCCC[C@@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CN(C4=CC=CC=C43)OC)CCCCCC(=O)CC
InChI
InChI=1S/C34H49N5O6/c1-5-22(3)30-34(44)38-19-13-12-18-29(38)33(43)35-26(16-9-7-8-14-24(40)6-2)31(41)36-27(32(42)37-30)20-23-21-39(45-4)28-17-11-10-15-25(23)28/h10-11,15,17,21-22,26-27,29-30H,5-9,12-14,16,18-20H2,1-4H3,(H,35,43)(H,36,41)(H,37,42)/t22-,26-,27-,29+,30-/m0/s1
InChIKey
JWOGUUIOCYMBPV-GMFLJSBRSA-N
Compound name
(3S,6S,9S,12R)-3-[(2S)-butan-2-yl]-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

155
References

6207
Patents

623.3683 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 624.37558 252.8
[M+Na]+ 646.35752 253.2
[M-H]- 622.36102 247.5
[M+NH4]+ 641.40212 246.3
[M+K]+ 662.33146 246.4
[M+H-H2O]+ 606.36556 245.1
[M+HCOO]- 668.36650 250.4
[M+CH3COO]- 682.38215 259.2
[M+Na-2H]- 644.34297 240.2
[M]+ 623.36775 247.2
[M]- 623.36885 247.2
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