CID 171350

Proamanullin

Structural Information

Molecular Formula
C39H54N10O11S
SMILES
CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC(=O)C4CCCN4C(=O)C(NC2=O)CC(=O)N)C(C)CC)C5=C(N3)C=C(C=C5)O
InChI
InChI=1S/C39H54N10O11S/c1-5-18(3)31-36(57)42-15-29(52)43-26-17-61(60)38-22(21-10-9-20(50)12-23(21)46-38)13-24(33(54)41-16-30(53)47-31)44-37(58)32(19(4)6-2)48-35(56)27-8-7-11-49(27)39(59)25(14-28(40)51)45-34(26)55/h9-10,12,18-19,24-27,31-32,46,50H,5-8,11,13-17H2,1-4H3,(H2,40,51)(H,41,54)(H,42,57)(H,43,52)(H,44,58)(H,45,55)(H,47,53)(H,48,56)
InChIKey
CTYHFRWAIRSHQT-UHFFFAOYSA-N
Compound name
2-[13,34-di(butan-2-yl)-22-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

870.36945 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 871.37673 290.8
[M+Na]+ 893.35867 297.9
[M+NH4]+ 888.40327 294.8
[M+K]+ 909.33261 296.2
[M-H]- 869.36217 290.0
[M+Na-2H]- 891.34412 297.1
[M]+ 870.36890 293.7
[M]- 870.37000 293.7
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.