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

134
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 283.1
[M+Na]+ 893.35867 287.0
[M-H]- 869.36217 268.4
[M+NH4]+ 888.40327 278.8
[M+K]+ 909.33261 266.7
[M+H-H2O]+ 853.36671 251.2
[M+HCOO]- 915.36765 279.3
[M+CH3COO]- 929.38330 281.9
[M+Na-2H]- 891.34412 269.6
[M]+ 870.36890 289.2
[M]- 870.37000 289.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe