CID 10098804

Tmc-1d

Structural Information

Molecular Formula
C30H40N2O7
SMILES
CCCCC(C)CC(C)/C=C/C(=O)NC1=C[C@]([C@@H](CC1=O)O)(/C=C/C=C/C=C/C(=O)NC2=C(CCC2=O)O)O
InChI
InChI=1S/C30H40N2O7/c1-4-5-10-20(2)17-21(3)12-15-28(38)31-22-19-30(39,26(36)18-25(22)35)16-9-7-6-8-11-27(37)32-29-23(33)13-14-24(29)34/h6-9,11-12,15-16,19-21,26,33,36,39H,4-5,10,13-14,17-18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+/t20?,21?,26-,30+/m1/s1
InChIKey
VAHXVYDDBKCOFD-NGQXCVFISA-N
Compound name
(E)-N-[(3S,4R)-3,4-dihydroxy-3-[(1E,3E,5E)-7-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-7-oxohepta-1,3,5-trienyl]-6-oxocyclohexen-1-yl]-4,6-dimethyldec-2-enamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

540.28357 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.29085 231.0
[M+Na]+ 563.27279 230.2
[M-H]- 539.27629 231.4
[M+NH4]+ 558.31739 236.9
[M+K]+ 579.24673 224.6
[M+H-H2O]+ 523.28083 224.7
[M+HCOO]- 585.28177 242.6
[M+CH3COO]- 599.29742 249.0
[M+Na-2H]- 561.25824 220.8
[M]+ 540.28302 229.1
[M]- 540.28412 229.1
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

No patent data available for this compound.