CID 6475516

[(z)-n,n'-dicyclohexylcarbamimidoyl] (1s,4r,7s,8ar)-4-[(z)-2,4-dimethyloct-2-enoyl]oxy-7-(1-formylvinyl)-8a-methyl-6-oxo-1,2,3,4,7,8-hexahydronaphthalene-1-carboxylate

Structural Information

Molecular Formula
C38H56N2O6
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)OC(=NC3CCCCC3)NC4CCCCC4
InChI
InChI=1S/C38H56N2O6/c1-6-7-14-25(2)21-26(3)35(43)45-34-20-19-31(38(5)23-30(27(4)24-41)33(42)22-32(34)38)36(44)46-37(39-28-15-10-8-11-16-28)40-29-17-12-9-13-18-29/h21-22,24-25,28-31,34H,4,6-20,23H2,1-3,5H3,(H,39,40)/b26-21-/t25?,30-,31+,34+,38+/m0/s1
InChIKey
GTIWTJFGCLZEBR-PKJJWTQISA-N
Compound name
(N,N'-dicyclohexylcarbamimidoyl) (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

636.4138 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.42108 253.5
[M+Na]+ 659.40302 245.0
[M-H]- 635.40652 258.1
[M+NH4]+ 654.44762 255.2
[M+K]+ 675.37696 242.7
[M+H-H2O]+ 619.41106 243.6
[M+HCOO]- 681.41200 255.7
[M+CH3COO]- 695.42765 276.3
[M+Na-2H]- 657.38847 240.5
[M]+ 636.41325 244.5
[M]- 636.41435 244.5
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.