CID 171990264

Suomilide d

Structural Information

Molecular Formula
C41H66N8O19S
SMILES
CCCCCC(=O)OC1C(C(C(OC1OC2CC3C(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)O)OC(=O)N
InChI
InChI=1S/C41H66N8O19S/c1-6-8-9-10-26(50)66-31-30(67-39(44)56)29(51)24(18-61-4)65-37(31)64-22-15-23-33(52)41(16-22)32(47-40(57)68-41)28(35(54)45-13-11-21-12-14-48(17-21)38(42)43)49(23)36(55)27(20(3)7-2)46-34(53)25(62-5)19-63-69(58,59)60/h12,20,22-25,27-33,37,51-52H,6-11,13-19H2,1-5H3,(H3,42,43)(H2,44,56)(H,45,54)(H,46,53)(H,47,57)(H,58,59,60)
InChIKey
DEVHCOAKSXQQGO-UHFFFAOYSA-N
Compound name
[2-[[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-5-hydroxy-6-(methoxymethyl)oxan-3-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1006.4165 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4238 292.5
[M+Na]+ 1029.4057 288.2
[M-H]- 1005.4092 291.3
[M+NH4]+ 1024.4503 292.0
[M+K]+ 1045.3797 290.3
[M+H-H2O]+ 989.41376 277.7
[M+HCOO]- 1051.4147 292.1
[M+CH3COO]- 1065.4304 294.4
[M+Na-2H]- 1027.3912 314.7
[M]+ 1006.4160 307.2
[M]- 1006.4170 307.2
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.