CID 6438437

Chaetoglobosin a

Structural Information

Molecular Formula
C32H36N2O5
SMILES
C[C@H]\1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@@]2(C(=O)/C=C/C(=O)[C@@H](/C(=C1)/C)O)C(=O)N[C@H]4CC5=CNC6=CC=CC=C65)C)C
InChI
InChI=1S/C32H36N2O5/c1-17-8-7-10-22-29-31(4,39-29)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(38)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-14,16-17,19,22,24,27-29,33,37H,8,15H2,1-4H3,(H,34,38)/b10-7+,13-12+,18-14+/t17-,19-,22-,24-,27-,28+,29-,31+,32+/m0/s1
InChIKey
OUMWCYMRLMEZJH-VOXRAUTJSA-N
Compound name
(1R,3E,6R,7E,9S,11E,13R,14S,16R,17S,18R,19S)-6-hydroxy-19-(1H-indol-3-ylmethyl)-7,9,16,17-tetramethyl-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
3
Annotation Hits

91
References

308
Patents

528.26245 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.26973 220.3
[M+Na]+ 551.25167 230.0
[M-H]- 527.25517 224.9
[M+NH4]+ 546.29627 224.5
[M+K]+ 567.22561 224.5
[M+H-H2O]+ 511.25971 218.9
[M+HCOO]- 573.26065 225.1
[M+CH3COO]- 587.27630 225.8
[M+Na-2H]- 549.23712 215.0
[M]+ 528.26190 221.2
[M]- 528.26300 221.2
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.