CID 169433925

376629-82-2

Structural Information

Molecular Formula
C63H64N2O17
SMILES
CC1=C2[C@H](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)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)OC(=O)[C@@H]([C@H](C8=CC=CC=C8)NC(=O)C9=CC=CC=C9)O)C)OC(=O)C
InChI
InChI=1S/C63H64N2O17/c1-35-43(79-58(74)49(68)47(38-22-12-7-13-23-38)64-55(71)40-26-16-9-17-27-40)33-63(76)54(81-57(73)42-30-20-11-21-31-42)52-61(6,53(70)51(78-36(2)66)46(35)60(63,4)5)44(32-45-62(52,34-77-45)82-37(3)67)80-59(75)50(69)48(39-24-14-8-15-25-39)65-56(72)41-28-18-10-19-29-41/h7-31,43-45,47-52,54,68-69,76H,32-34H2,1-6H3,(H,64,71)(H,65,72)/t43-,44-,45+,47-,48-,49+,50+,51+,52-,54-,61+,62-,63+/m0/s1
InChIKey
OTHFORAVARXDPO-CSGGZSGGSA-N
Compound name
[(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4,12-diacetyloxy-9,15-bis[[(2R,3S)-3-benzamido-2-hydroxy-3-phenylpropanoyl]oxy]-1-hydroxy-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

1120.4205 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1121.4278 297.1
[M+Na]+ 1143.4097 299.3
[M-H]- 1119.4132 300.6
[M+NH4]+ 1138.4543 299.0
[M+K]+ 1159.3837 292.4
[M+H-H2O]+ 1103.4178 287.9
[M+HCOO]- 1165.4187 299.4
[M+CH3COO]- 1179.4344 300.5
[M+Na-2H]- 1141.3952 310.4
[M]+ 1120.4200 312.8
[M]- 1120.4210 312.8
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.