CID 139025364

1887057-05-7

Structural Information

Molecular Formula
C41H55NO14
SMILES
C/C=C(\C)/C(=O)O[C@H]1[C@H]2[C@@]([C@H](CC3C2(CO3)OC(=O)C)O)(C(=O)[C@H](C4=C([C@H](CC1(C4(C)C)O)OC(=O)[C@@H](C(C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)C)O)C
InChI
InChI=1S/C41H55NO14/c1-11-20(2)34(48)54-33-31-39(10,25(44)17-26-40(31,19-52-26)55-22(4)43)32(47)29(45)27-21(3)24(18-41(33,51)38(27,8)9)53-35(49)30(46)28(23-15-13-12-14-16-23)42-36(50)56-37(5,6)7/h11-16,24-26,28-31,33,44-46,51H,17-19H2,1-10H3,(H,42,50)/b20-11+/t24-,25-,26?,28?,29-,30+,31-,33-,39+,40?,41?/m0/s1
InChIKey
AOEGVETYSHPGBP-KFKCZILZSA-N
Compound name
[(2S,3R,9S,10S,12S,15S)-4-acetyloxy-1,9,12-trihydroxy-15-[(2R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.36224 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.36952 270.1
[M+Na]+ 808.35146 271.5
[M-H]- 784.35496 271.0
[M+NH4]+ 803.39606 271.1
[M+K]+ 824.32540 265.4
[M+H-H2O]+ 768.35950 263.6
[M+HCOO]- 830.36044 272.2
[M+CH3COO]- 844.37609 270.5
[M+Na-2H]- 806.33691 282.7
[M]+ 785.36169 277.9
[M]- 785.36279 277.9
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.