CID 9940648

162784-72-7

Structural Information

Molecular Formula
C43H51NO14
SMILES
CC1=C2C(=O)C(=O)[C@@]3([C@@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C
InChI
InChI=1S/C43H51NO14/c1-22-26(55-37(51)32(48)30(24-15-11-9-12-16-24)44-38(52)58-39(3,4)5)20-43(53)35(56-36(50)25-17-13-10-14-18-25)33-41(8,34(49)31(47)29(22)40(43,6)7)27(46)19-28-42(33,21-54-28)57-23(2)45/h9-18,26-28,30,32-33,35,46,48,53H,19-21H2,1-8H3,(H,44,52)/t26-,27+,28+,30-,32+,33-,35-,41+,42-,43+/m0/s1
InChIKey
ZOLQDWANVNOXBK-JSBGVCCUSA-N
Compound name
[(1S,2S,3R,4S,7R,9R,10S,15S)-4-acetyloxy-1,9-dihydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11,12-dioxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

805.33093 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 806.33821 273.5
[M+Na]+ 828.32015 275.5
[M-H]- 804.32365 274.6
[M+NH4]+ 823.36475 274.7
[M+K]+ 844.29409 268.9
[M+H-H2O]+ 788.32819 266.5
[M+HCOO]- 850.32913 275.6
[M+CH3COO]- 864.34478 271.8
[M+Na-2H]- 826.30560 285.4
[M]+ 805.33038 282.3
[M]- 805.33148 282.3
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