CID 11262669

Cxq71t7yty

Structural Information

Molecular Formula
C43H55NO9
SMILES
C[C@]12CCC(=O)C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=C(C=CC(=C6)O)NC(=O)/C=C/C(=O)O)C)(C)C
InChI
InChI=1S/C43H55NO9/c1-38(2)19-20-42(37(51)52)21-22-43(25-53-36(50)14-7-26-23-27(45)8-10-30(26)44-34(47)12-13-35(48)49)28(29(42)24-38)9-11-32-40(5)17-16-33(46)39(3,4)31(40)15-18-41(32,43)6/h7-10,12-14,23,29,31-32,45H,11,15-22,24-25H2,1-6H3,(H,44,47)(H,48,49)(H,51,52)/b13-12+,14-7+/t29-,31-,32+,40-,41+,42-,43-/m0/s1
InChIKey
NZCHLXQRTYIWRL-QZDAZFERSA-N
Compound name
(4aS,6aR,6aR,6bR,8aR,12aR,14bS)-6a-[[(E)-3-[2-[[(E)-3-carboxyprop-2-enoyl]amino]-5-hydroxyphenyl]prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

22
References

4
Patents

729.3877 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.39498 261.5
[M+Na]+ 752.37692 261.6
[M-H]- 728.38042 260.9
[M+NH4]+ 747.42152 270.2
[M+K]+ 768.35086 259.8
[M+H-H2O]+ 712.38496 252.2
[M+HCOO]- 774.38590 253.7
[M+CH3COO]- 788.40155 283.3
[M+Na-2H]- 750.36237 259.2
[M]+ 729.38715 257.4
[M]- 729.38825 257.4
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

patents stripe