CID 9575588

Mc-05577

Structural Information

Molecular Formula
C34H47NO9
SMILES
CC[C@@H]1[C@H](CC[C@@]2(O1)C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4(C(C=C(/C5=N/OCC(=O)O)C)C(=O)O3)O)C)\C)C
InChI
InChI=1S/C34H47NO9/c1-6-28-22(4)12-13-33(44-28)17-26-16-25(43-33)11-10-21(3)14-20(2)8-7-9-24-18-40-31-30(35-41-19-29(36)37)23(5)15-27(32(38)42-26)34(24,31)39/h7-10,15,20,22,25-28,31,39H,6,11-14,16-19H2,1-5H3,(H,36,37)/b8-7+,21-10+,24-9+,35-30-/t20-,22-,25+,26-,27?,28+,31+,33+,34+/m0/s1
InChIKey
AZCLLDKUYGHDQQ-IGUDRWRLSA-N
Compound name
2-[(Z)-[(4S,5'S,6R,6'R,8R,10E,13R,14E,16E,20R,24S)-6'-ethyl-24-hydroxy-5',11,13,22-tetramethyl-2-oxospiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-21-ylidene]amino]oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

613.3251 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 614.33238 245.7
[M+Na]+ 636.31432 247.2
[M-H]- 612.31782 249.6
[M+NH4]+ 631.35892 247.9
[M+K]+ 652.28826 249.7
[M+H-H2O]+ 596.32236 242.8
[M+HCOO]- 658.32330 243.6
[M+CH3COO]- 672.33895 261.5
[M+Na-2H]- 634.29977 241.7
[M]+ 613.32455 244.0
[M]- 613.32565 244.0
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.