CID 6475518

[(1r,4s,4ar,6s)-4-[4-[(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-carbonyl]piperazine-1-carbonyl]-6-(1-formylvinyl)-4a-methyl-7-oxo-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (z)-2,4-dimethyloct-2-enoate

Structural Information

Molecular Formula
C54H74N2O10
SMILES
CCCCC(/C=C(\C(=O)O[C@H]1C2=CC(=O)[C@@H](C[C@@]2([C@H](CC1)C(=O)N3CCN(CC3)C(=O)[C@@H]4[C@@]5(C(=CC(=O)[C@@H](C5)C(=C)C=O)[C@@H](CC4)OC(=O)/C(=C\C(CCCC)C)/C)C)C)C(=C)C=O)/C)C
InChI
InChI=1S/C54H74N2O10/c1-11-13-15-33(3)25-35(5)51(63)65-47-19-17-41(53(9)29-39(37(7)31-57)45(59)27-43(47)53)49(61)55-21-23-56(24-22-55)50(62)42-18-20-48(66-52(64)36(6)26-34(4)16-14-12-2)44-28-46(60)40(38(8)32-58)30-54(42,44)10/h25-28,31-34,39-42,47-48H,7-8,11-24,29-30H2,1-6,9-10H3/b35-25-,36-26-/t33?,34?,39-,40-,41+,42+,47+,48+,53+,54+/m0/s1
InChIKey
POSQDGKQUKPECC-PFYUGMDZSA-N
Compound name
[(1R,4S,4aR,6S)-4-[4-[(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-carbonyl]piperazine-1-carbonyl]-4a-methyl-7-oxo-6-(3-oxoprop-1-en-2-yl)-1,2,3,4,5,6-hexahydronaphthalen-1-yl] (Z)-2,4-dimethyloct-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

910.53436 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.54164 289.4
[M+Na]+ 933.52358 291.1
[M-H]- 909.52708 290.4
[M+NH4]+ 928.56818 313.5
[M+K]+ 949.49752 279.7
[M+H-H2O]+ 893.53162 281.7
[M+HCOO]- 955.53256 303.8
[M+CH3COO]- 969.54821 323.9
[M+Na-2H]- 931.50903 312.1
[M]+ 910.53381 312.5
[M]- 910.53491 312.5
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.