CID 6475512

(s)-leu-ome-integric acid

Structural Information

Molecular Formula
C32H47NO8
SMILES
CCCCC(C)/C=C(/C)\C(=O)O[C@@H]1CC[C@@H]([C@@]2(C1=CC(=O)[C@@H](C2)C(=C)C=O)C)C(=O)ON[C@@H](CC(C)C)C(=O)OC
InChI
InChI=1S/C32H47NO8/c1-9-10-11-20(4)15-21(5)29(36)40-28-13-12-24(30(37)41-33-26(14-19(2)3)31(38)39-8)32(7)17-23(22(6)18-34)27(35)16-25(28)32/h15-16,18-20,23-24,26,28,33H,6,9-14,17H2,1-5,7-8H3/b21-15-/t20?,23-,24+,26-,28+,32+/m0/s1
InChIKey
SSGAFORCTAUMSV-YTECKRSZSA-N
Compound name
[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]amino] (1S,4R,7S,8aR)-4-[(Z)-2,4-dimethyloct-2-enoyl]oxy-8a-methyl-6-oxo-7-(3-oxoprop-1-en-2-yl)-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

573.33014 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.33742 233.8
[M+Na]+ 596.31936 231.5
[M-H]- 572.32286 241.3
[M+NH4]+ 591.36396 250.4
[M+K]+ 612.29330 231.5
[M+H-H2O]+ 556.32740 228.0
[M+HCOO]- 618.32834 240.2
[M+CH3COO]- 632.34399 263.7
[M+Na-2H]- 594.30481 222.2
[M]+ 573.32959 232.8
[M]- 573.33069 232.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.