CID 6475602

Cyclodidemniserinol trisulfate

Structural Information

Molecular Formula
C38H66N2O20S3
SMILES
CC(C)CC(=O)O[C@H]1C[C@@H]2[C@H]3CCCCC/C=C/C(=O)NCC(=O)OC(CCCCCC[C@](C1)(O3)O2)C(CCCCCCOCC(COS(=O)(=O)O)NOS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C38H66N2O20S3/c1-28(2)22-36(42)55-30-23-34-32-17-11-4-3-5-13-19-35(41)39-25-37(43)56-31(16-10-6-8-14-20-38(24-30,57-32)58-34)33(59-62(47,48)49)18-12-7-9-15-21-53-26-29(27-54-61(44,45)46)40-60-63(50,51)52/h13,19,28-34,40H,3-12,14-18,20-27H2,1-2H3,(H,39,41)(H,44,45,46)(H,47,48,49)(H,50,51,52)/b19-13+/t29?,30-,31?,32+,33?,34+,38-/m0/s1
InChIKey
JVVZITYTSUYAJI-KTQRPJGSSA-N
Compound name
[(1S,14E,21R,22R,24S)-10,13-dioxo-8-[1-sulfooxy-7-[3-sulfooxy-2-(sulfooxyamino)propoxy]heptyl]-9,26,27-trioxa-12-azatricyclo[19.4.1.11,22]heptacos-14-en-24-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

966.3371 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.34438 256.3
[M+Na]+ 989.32632 259.0
[M-H]- 965.32982 254.9
[M+NH4]+ 984.37092 256.8
[M+K]+ 1005.3003 247.4
[M+H-H2O]+ 949.33436 237.9
[M+HCOO]- 1011.3353 258.1
[M+CH3COO]- 1025.3510 261.4
[M+Na-2H]- 987.31177 271.7
[M]+ 966.33655 268.5
[M]- 966.33765 268.5
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.