CID 10030158

Tmc-1 c

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

1
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

patents stripe