CID 6475519

[(1r,4s,4ar,6s)-4-[2-[[(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]amino]ethylcarbamoyl]-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
C52H72N2O10
SMILES
CCCCC(/C=C(\C(=O)O[C@H]1C2=CC(=O)[C@@H](C[C@@]2([C@H](CC1)C(=O)NCCNC(=O)[C@@H]3[C@@]4(C(=CC(=O)[C@@H](C4)C(=C)C=O)[C@@H](CC3)OC(=O)/C(=C\C(CCCC)C)/C)C)C)C(=C)C=O)/C)C
InChI
InChI=1S/C52H72N2O10/c1-11-13-15-31(3)23-33(5)49(61)63-45-19-17-39(51(9)27-37(35(7)29-55)43(57)25-41(45)51)47(59)53-21-22-54-48(60)40-18-20-46(64-50(62)34(6)24-32(4)16-14-12-2)42-26-44(58)38(36(8)30-56)28-52(40,42)10/h23-26,29-32,37-40,45-46H,7-8,11-22,27-28H2,1-6,9-10H3,(H,53,59)(H,54,60)/b33-23-,34-24-/t31?,32?,37-,38-,39+,40+,45+,46+,51+,52+/m0/s1
InChIKey
GCAGMRISHGRVDH-LYYKVUDLSA-N
Compound name
[(1R,4S,4aR,6S)-4-[2-[[(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]amino]ethylcarbamoyl]-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

884.5187 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 885.52598 288.4
[M+Na]+ 907.50792 304.0
[M-H]- 883.51142 302.0
[M+NH4]+ 902.55252 310.1
[M+K]+ 923.48186 302.8
[M+H-H2O]+ 867.51596 294.9
[M+HCOO]- 929.51690 293.9
[M+CH3COO]- 943.53255 325.9
[M+Na-2H]- 905.49337 317.0
[M]+ 884.51815 313.2
[M]- 884.51925 313.2
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.