CID 139590412

Cytoglobosin i

Structural Information

Molecular Formula
C32H40N2O6
SMILES
C[C@H]\1C/C=C/[C@H]2[C@@H]([C@]([C@H]([C@@H]3[C@@]2(C(=O)CC[C@H](C(=O)/C(=C1)/C)O)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)(C)O)O
InChI
InChI=1S/C32H40N2O6/c1-17-8-7-10-22-29(38)31(4,40)19(3)27-24(15-20-16-33-23-11-6-5-9-21(20)23)34-30(39)32(22,27)26(36)13-12-25(35)28(37)18(2)14-17/h5-7,9-11,14,16-17,19,22,24-25,27,29,33,35,38,40H,8,12-13,15H2,1-4H3,(H,34,39)/b10-7+,18-14+/t17-,19-,22-,24-,25+,27-,29-,31+,32+/m0/s1
InChIKey
RDGPYVKATNNNKN-DNGZFULMSA-N
Compound name
(1R,5R,7E,9S,11E,13R,14S,15R,16S,17R,18S)-5,14,15-trihydroxy-18-(1H-indol-3-ylmethyl)-7,9,15,16-tetramethyl-19-azatricyclo[11.7.0.01,17]icosa-7,11-diene-2,6,20-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

548.28864 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.29592 232.3
[M+Na]+ 571.27786 238.5
[M-H]- 547.28136 232.8
[M+NH4]+ 566.32246 239.1
[M+K]+ 587.25180 231.9
[M+H-H2O]+ 531.28590 229.4
[M+HCOO]- 593.28684 234.8
[M+CH3COO]- 607.30249 235.8
[M+Na-2H]- 569.26331 223.5
[M]+ 548.28809 225.8
[M]- 548.28919 225.8
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

No patent data available for this compound.