CID 171990445

Suomilide b

Structural Information

Molecular Formula
C45H72N8O20S
SMILES
CCCCCC(=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/C45H72N8O20S/c1-7-10-11-13-30(55)70-33-27(21-65-5)69-41(35(34(33)72-43(48)60)71-29(54)12-8-2)68-25-18-26-37(56)45(19-25)36(51-44(61)73-45)32(39(58)49-16-14-24-15-17-52(20-24)42(46)47)53(26)40(59)31(23(4)9-3)50-38(57)28(66-6)22-67-74(62,63)64/h15,23,25-28,31-37,41,56H,7-14,16-22H2,1-6H3,(H3,46,47)(H2,48,60)(H,49,58)(H,50,57)(H,51,61)(H,62,63,64)
InChIKey
UWVPLAULGMVOJE-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] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1076.4584 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1077.4657 303.1
[M+Na]+ 1099.4476 298.3
[M-H]- 1075.4511 303.0
[M+NH4]+ 1094.4922 302.6
[M+K]+ 1115.4216 299.1
[M+H-H2O]+ 1059.4557 287.8
[M+HCOO]- 1121.4566 302.5
[M+CH3COO]- 1135.4723 304.6
[M+Na-2H]- 1097.4331 326.3
[M]+ 1076.4579 318.3
[M]- 1076.4589 318.3
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.