CID 9873674

Apicidin c

Structural Information

Molecular Formula
C33H47N5O6
SMILES
CCC(=O)CCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCCC[C@@H]2C(=O)N1)C(C)C)CC3=CN(C4=CC=CC=C43)OC
InChI
InChI=1S/C33H47N5O6/c1-5-23(39)13-7-6-8-15-25-30(40)35-26(19-22-20-38(44-4)27-16-10-9-14-24(22)27)31(41)36-29(21(2)3)33(43)37-18-12-11-17-28(37)32(42)34-25/h9-10,14,16,20-21,25-26,28-29H,5-8,11-13,15,17-19H2,1-4H3,(H,34,42)(H,35,40)(H,36,41)/t25-,26-,28+,29-/m0/s1
InChIKey
GWLHFNKLJRZBAI-KGKLHAENSA-N
Compound name
(3S,6S,9S,12R)-6-[(1-methoxyindol-3-yl)methyl]-9-(6-oxooctyl)-3-propan-2-yl-1,4,7,10-tetrazabicyclo[10.4.0]hexadecane-2,5,8,11-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

122
References

64
Patents

609.35266 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.35994 247.8
[M+Na]+ 632.34188 254.2
[M+NH4]+ 627.38648 246.3
[M+K]+ 648.31582 252.1
[M-H]- 608.34538 245.5
[M+Na-2H]- 630.32733 243.5
[M]+ 609.35211 246.9
[M]- 609.35321 246.9
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

patents stripe