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
2
Annotation Hits

84
References

114
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 226.5
[M+Na]+ 579.28292 234.8
[M-H]- 555.28642 230.7
[M+NH4]+ 574.32752 229.5
[M+K]+ 595.25686 229.7
[M+H-H2O]+ 539.29096 225.3
[M+HCOO]- 601.29190 229.7
[M+CH3COO]- 615.30755 231.1
[M+Na-2H]- 577.26837 219.5
[M]+ 556.29315 227.4
[M]- 556.29425 227.4
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.