CID 85166302

Suomilide

Structural Information

Molecular Formula
C45H73N7O19S
SMILES
CCCCCC(=O)OCC1C(C(C(C(O1)OC2CC3C(C4(C2)C(C(N3C(=O)C(C(C)CC)NC(=O)C(COS(=O)(=O)O)OC)C(=O)NCCC5=CCN(C5)C(=N)N)NC(=O)O4)O)OC(=O)CCCCC)O)O
InChI
InChI=1S/C45H73N7O19S/c1-6-9-11-13-30(53)66-22-28-34(55)35(56)36(70-31(54)14-12-10-7-2)42(69-28)68-26-19-27-38(57)45(20-26)37(50-44(61)71-45)33(40(59)48-17-15-25-16-18-51(21-25)43(46)47)52(27)41(60)32(24(4)8-3)49-39(58)29(65-5)23-67-72(62,63)64/h16,24,26-29,32-38,42,55-57H,6-15,17-23H2,1-5H3,(H3,46,47)(H,48,59)(H,49,58)(H,50,61)(H,62,63,64)
InChIKey
KAKUZTRQMKJXIH-UHFFFAOYSA-N
Compound name
[6-[[6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[2-[(2-methoxy-3-sulfooxypropanoyl)amino]-3-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-5-hexanoyloxy-3,4-dihydroxyoxan-2-yl]methyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1047.4681 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1048.4754 298.6
[M+Na]+ 1070.4573 294.9
[M-H]- 1046.4608 297.6
[M+NH4]+ 1065.5019 298.2
[M+K]+ 1086.4313 295.2
[M+H-H2O]+ 1030.4654 283.7
[M+HCOO]- 1092.4663 298.2
[M+CH3COO]- 1106.4820 300.5
[M+Na-2H]- 1068.4428 319.6
[M]+ 1047.4676 312.9
[M]- 1047.4686 312.9
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.