CID 16072405

172097-88-0

Structural Information

Molecular Formula
C44H56N2O14
SMILES
CC1=C(C2=C(C(=O)C=C(C2=O)NC(=O)/C(=C\C=C\[C@H](C)[C@@H]([C@@H](C)[C@H]([C@@H](C)[C@@H]([C@H](C)/C=C/C=N/OC(C)(C)C)OC(=O)C)OC(=O)C)OC(=O)C)/C)C3=C1O[C@](C3=O)(C)O)O
InChI
InChI=1S/C44H56N2O14/c1-21(37(56-27(7)47)25(5)39(58-29(9)49)26(6)38(57-28(8)48)22(2)18-15-19-45-60-43(10,11)12)16-14-17-23(3)42(54)46-30-20-31(50)32-33(36(30)52)35(51)24(4)40-34(32)41(53)44(13,55)59-40/h14-22,25-26,37-39,51,55H,1-13H3,(H,46,54)/b16-14+,18-15+,23-17-,45-19+/t21-,22+,25+,26-,37-,38+,39+,44-/m0/s1
InChIKey
JXQRKXSRLSIQFB-HMFQRHFFSA-N
Compound name
[(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E,15E)-9,11-diacetyloxy-1-[[(2S)-2,5-dihydroxy-2,4-dimethyl-1,6,9-trioxobenzo[e][1]benzofuran-7-yl]amino]-2,6,8,10,12-pentamethyl-15-[(2-methylpropan-2-yl)oxyimino]-1-oxopentadeca-2,4,13-trien-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

836.37317 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 837.38045 262.0
[M+Na]+ 859.36239 263.4
[M-H]- 835.36589 269.7
[M+NH4]+ 854.40699 265.8
[M+K]+ 875.33633 253.3
[M+H-H2O]+ 819.37043 246.5
[M+HCOO]- 881.37137 266.9
[M+CH3COO]- 895.38702 313.2
[M+Na-2H]- 857.34784 292.0
[M]+ 836.37262 292.7
[M]- 836.37372 292.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.