CID 129901136

(z)-[[(z)-(carboxy-pentamethyl-oxo-[?]ylidene)methyl]amino]methylene-pentamethyl-oxo-[?]carboxylic acid

Structural Information

Molecular Formula
C58H83NO6
SMILES
C[C@]12CC[C@@](CC1[C@@]3(CCC4C[C@]5(CCC(=O)C(=CN/C=C\6/C7C=C8C(CC[C@@]9([C@@]8(CC[C@@]1(C9C[C@](CC1)(C)C(=O)O)C)C)C)C[C@]7(CCC6=O)C)C5C=C4[C@]3(CC2)C)C)C)(C)C(=O)O
InChI
InChI=1S/C58H83NO6/c1-49-19-21-53(5,47(62)63)31-45(49)57(9)17-11-35-29-51(3)15-13-43(60)37(41(51)27-39(35)55(57,7)25-23-49)33-59-34-38-42-28-40-36(30-52(42,4)16-14-44(38)61)12-18-58(10)46-32-54(6,48(64)65)22-20-50(46,2)24-26-56(40,58)8/h27-28,33-36,41-42,45-46,59H,11-26,29-32H2,1-10H3,(H,62,63)(H,64,65)/b37-33-,38-34?/t35?,36?,41?,42?,45?,46?,49-,50-,51-,52-,53-,54-,55-,56-,57+,58+/m1/s1
InChIKey
IKXKNTLNEKRXKS-JQFREQSWSA-N
Compound name
(1S,5Z,9R,14S,17R,20S)-5-[[[(1S,9R,14S,17R,20S)-17-carboxy-1,9,14,17,20-pentamethyl-6-oxo-5-pentacyclo[12.8.0.02,11.04,9.015,20]docos-2-enylidene]methylamino]methylidene]-1,9,14,17,20-pentamethyl-6-oxopentacyclo[12.8.0.02,11.04,9.015,20]docos-2-ene-17-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

889.622 Da
Monoisotopic Mass

13.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.62928 366.5
[M+Na]+ 912.61122 369.4
[M-H]- 888.61472 363.6
[M+NH4]+ 907.65582 366.1
[M+K]+ 928.58516 352.6
[M+H-H2O]+ 872.61926 351.1
[M+HCOO]- 934.62020 365.5
[M+CH3COO]- 948.63585 366.2
[M+Na-2H]- 910.59667 378.4
[M]+ 889.62145 375.7
[M]- 889.62255 375.7
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.