CID 16072409

172097-91-5

Structural Information

Molecular Formula
C42H53NO13
SMILES
CC1=CC2=C(O1)C(=C(C3=C2C(=O)C=C(C3=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(OC)OC)OC(=O)C)OC(=O)C)OC(=O)C)/C)O)C
InChI
InChI=1S/C42H53NO13/c1-20(38(54-27(8)44)25(6)40(56-29(10)46)26(7)39(55-28(9)45)21(2)16-17-33(51-11)52-12)14-13-15-22(3)42(50)43-31-19-32(47)34-30-18-23(4)53-41(30)24(5)36(48)35(34)37(31)49/h13-21,25-26,33,38-40,48H,1-12H3,(H,43,50)/b14-13+,17-16+,22-15-/t20-,21+,25+,26-,38-,39+,40+/m0/s1
InChIKey
XSQSOUIVSQQXKE-GZAOQJLCSA-N
Compound name
[(2Z,4E,6S,7S,8R,9R,10S,11R,12R,13E)-9,11-diacetyloxy-1-[(5-hydroxy-2,4-dimethyl-6,9-dioxobenzo[e][1]benzofuran-7-yl)amino]-15,15-dimethoxy-2,6,8,10,12-pentamethyl-1-oxopentadeca-2,4,13-trien-7-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

779.3517 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 780.35898 261.2
[M+Na]+ 802.34092 263.5
[M-H]- 778.34442 269.4
[M+NH4]+ 797.38552 291.4
[M+K]+ 818.31486 253.6
[M+H-H2O]+ 762.34896 245.7
[M+HCOO]- 824.34990 262.2
[M+CH3COO]- 838.36555 301.5
[M+Na-2H]- 800.32637 288.7
[M]+ 779.35115 296.4
[M]- 779.35225 296.4
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.