CID 171990351

Suomilide c

Structural Information

Molecular Formula
C39H62N8O19S
SMILES
CCCC(=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/C39H62N8O19S/c1-6-8-24(48)64-29-28(65-37(42)54)27(49)22(16-59-4)63-35(29)62-20-13-21-31(50)39(14-20)30(45-38(55)66-39)26(33(52)43-11-9-19-10-12-46(15-19)36(40)41)47(21)34(53)25(18(3)7-2)44-32(51)23(60-5)17-61-67(56,57)58/h10,18,20-23,25-31,35,49-50H,6-9,11-17H2,1-5H3,(H3,40,41)(H2,42,54)(H,43,52)(H,44,51)(H,45,55)(H,56,57,58)
InChIKey
LIRRTMTWUFTHCD-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] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

978.3852 Da
Monoisotopic Mass

-3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 979.39248 287.0
[M+Na]+ 1001.3744 282.7
[M-H]- 977.37792 285.8
[M+NH4]+ 996.41902 286.6
[M+K]+ 1017.3484 285.1
[M+H-H2O]+ 961.38246 272.3
[M+HCOO]- 1023.3834 286.8
[M+CH3COO]- 1037.3991 289.2
[M+Na-2H]- 999.35987 309.0
[M]+ 978.38465 301.8
[M]- 978.38575 301.8
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.