CID 171042815

2157462-42-3

Structural Information

Molecular Formula
C61H62N2O16
SMILES
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)[C@H]([C@H](C8=CC=CC=C8)NC(=O)C9=CC=CC=C9)O
InChI
InChI=1S/C61H62N2O16/c1-34-41(76-56(72)47(66)45(36-21-11-6-12-22-36)62-53(69)38-25-15-8-16-26-38)32-61(74)52(78-55(71)40-29-19-10-20-30-40)50-59(5,42(65)31-43-60(50,33-75-43)79-35(2)64)51(68)49(44(34)58(61,3)4)77-57(73)48(67)46(37-23-13-7-14-24-37)63-54(70)39-27-17-9-18-28-39/h6-30,41-43,45-50,52,65-67,74H,31-33H2,1-5H3,(H,62,69)(H,63,70)/t41-,42-,43+,45-,46-,47+,48-,49+,50?,52-,59+,60-,61+/m0/s1
InChIKey
MMFNPTUBULOFLH-ZNVQXGABSA-N
Compound name
[(1S,2S,4S,7R,9S,10S,12R,15S)-4-acetyloxy-15-[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-12-[(2S,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy-1,9-dihydroxy-10,14,17,17-tetramethyl-11-oxo-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

0
Patents

1078.4099 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.4172 294.6
[M+Na]+ 1101.3991 297.0
[M-H]- 1077.4026 297.7
[M+NH4]+ 1096.4437 296.5
[M+K]+ 1117.3731 290.5
[M+H-H2O]+ 1061.4072 285.5
[M+HCOO]- 1123.4081 296.9
[M+CH3COO]- 1137.4238 298.1
[M+Na-2H]- 1099.3846 307.8
[M]+ 1078.4094 310.1
[M]- 1078.4104 310.1
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.