CID 6440494

Chaetoglobosin k

Structural Information

Molecular Formula
C34H40N2O5
SMILES
CC[C@H]1[C@H]2[C@@H](NC(=O)[C@@]23[C@@H](/C=C/C[C@@H](/C=C(\[C@H](C(=O)/C=C/C3=O)O)/C)C)[C@H]4[C@@]1(O4)C)[C@@H](C)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C34H40N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-18,20,23-24,28-31,35,39H,6,10H2,1-5H3,(H,36,40)/b12-9+,15-14+,19-16-/t18-,20-,23-,24-,28-,29-,30+,31-,33+,34+/m0/s1
InChIKey
RSYKJHLWNMXRKZ-RVUXUPINSA-N
Compound name
(1R,3E,6R,7Z,9S,11E,13R,14S,16R,17S,18R,19S)-17-ethyl-6-hydroxy-19-[(1S)-1-(1H-indol-3-yl)ethyl]-7,9,16-trimethyl-15-oxa-20-azatetracyclo[11.8.0.01,18.014,16]henicosa-3,7,11-triene-2,5,21-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

83
References

188
Patents

556.2937 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.30098 227.5
[M+Na]+ 579.28292 240.6
[M+NH4]+ 574.32752 235.4
[M+K]+ 595.25686 235.4
[M-H]- 555.28642 238.9
[M+Na-2H]- 577.26837 231.8
[M]+ 556.29315 233.8
[M]- 556.29425 233.8
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