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

90
References

381
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

literature stripe

Patent stripe

patents stripe