CID 6048582

Bistramide a

Structural Information

Molecular Formula
C40H68N2O8
SMILES
C/C=C\C(=O)CC1CCC(C(O1)CC(=O)NCC(C(C)C(=O)NCCCC2C(CCC3(O2)CCCC(O3)CCC(C)/C=C(\C)/C(C)O)C)O)C
InChI
InChI=1S/C40H68N2O8/c1-8-11-32(44)23-34-17-15-27(3)37(48-34)24-38(46)42-25-35(45)30(6)39(47)41-21-10-13-36-28(4)18-20-40(50-36)19-9-12-33(49-40)16-14-26(2)22-29(5)31(7)43/h8,11,22,26-28,30-31,33-37,43,45H,9-10,12-21,23-25H2,1-7H3,(H,41,47)(H,42,46)/b11-8-,29-22+
InChIKey
HXZRMADPDYFMEB-MLTUFRGDSA-N
Compound name
3-hydroxy-N-[3-[8-[(E)-6-hydroxy-3,5-dimethylhept-4-enyl]-3-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]propyl]-2-methyl-4-[[2-[3-methyl-6-[(Z)-2-oxopent-3-enyl]oxan-2-yl]acetyl]amino]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

47
References

0
Patents

704.49756 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.50484 281.2
[M+Na]+ 727.48678 270.8
[M-H]- 703.49028 282.4
[M+NH4]+ 722.53138 274.4
[M+K]+ 743.46072 272.6
[M+H-H2O]+ 687.49482 273.1
[M+HCOO]- 749.49576 275.8
[M+CH3COO]- 763.51141 288.4
[M+Na-2H]- 725.47223 265.1
[M]+ 704.49701 276.7
[M]- 704.49811 276.7
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