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

literature stripe

Patent stripe

patents stripe