CID 10030158

Tmc-1c

Structural Information

Molecular Formula
C30H38N2O7
SMILES
CCCCC(C)/C=C(\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/C30H38N2O7/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/h6-9,11-12,15-17,19-20,26,33,36,39H,4-5,10,13-14,18H2,1-3H3,(H,31,38)(H,32,37)/b7-6+,11-8+,15-12+,16-9+,21-17+/t20?,26-,30+/m1/s1
InChIKey
WDPVYGCEBGDANZ-CXLBDHTJSA-N
Compound name
(2E,4E)-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-dimethyldeca-2,4-dienamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

538.2679 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.27518 230.1
[M+Na]+ 561.25712 229.6
[M-H]- 537.26062 230.5
[M+NH4]+ 556.30172 236.0
[M+K]+ 577.23106 223.4
[M+H-H2O]+ 521.26516 223.9
[M+HCOO]- 583.26610 241.8
[M+CH3COO]- 597.28175 247.8
[M+Na-2H]- 559.24257 219.8
[M]+ 538.26735 227.3
[M]- 538.26845 227.3
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.