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 255.1
[M+Na]+ 752.37692 257.2
[M+NH4]+ 747.42152 263.6
[M+K]+ 768.35086 243.7
[M-H]- 728.38042 254.2
[M+Na-2H]- 750.36237 257.5
[M]+ 729.38715 255.2
[M]- 729.38825 255.2
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

patents stripe