CID 171990337

Suomilide e

Structural Information

Molecular Formula
C43H68N8O20S
SMILES
CCCC(=O)OC1C(OC(C(C1OC(=O)N)OC(=O)CCC)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)COC
InChI
InChI=1S/C43H68N8O20S/c1-7-10-27(52)68-31-25(19-63-5)67-39(33(32(31)70-41(46)58)69-28(53)11-8-2)66-23-16-24-35(54)43(17-23)34(49-42(59)71-43)30(37(56)47-14-12-22-13-15-50(18-22)40(44)45)51(24)38(57)29(21(4)9-3)48-36(55)26(64-6)20-65-72(60,61)62/h13,21,23-26,29-35,39,54H,7-12,14-20H2,1-6H3,(H3,44,45)(H2,46,58)(H,47,56)(H,48,55)(H,49,59)(H,60,61,62)
InChIKey
KBQBZMWYRSXMFX-UHFFFAOYSA-N
Compound name
[5-butanoyloxy-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]-4-carbamoyloxy-2-(methoxymethyl)oxan-3-yl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.427 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.4343 297.8
[M+Na]+ 1071.4162 292.9
[M-H]- 1047.4197 297.6
[M+NH4]+ 1066.4608 297.3
[M+K]+ 1087.3902 294.0
[M+H-H2O]+ 1031.4243 282.6
[M+HCOO]- 1093.4252 297.3
[M+CH3COO]- 1107.4409 299.5
[M+Na-2H]- 1069.4017 320.8
[M]+ 1048.4265 313.1
[M]- 1048.4275 313.1
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.