CID 3077886

Veracevine, 3-pivaloyl-

Structural Information

Molecular Formula
C32H51NO9
SMILES
C[C@H]1CC[C@H]2[C@@](C3([C@H](CC4([C@@H]5CCC6[C@]7(C5(CC4([C@@H]3CN2C1)O)O[C@@]6([C@H](CC7)OC(=O)C(C)(C)C)O)C)O)O)O)(C)O
InChI
InChI=1S/C32H51NO9/c1-17-7-10-21-27(6,36)31(39)20(15-33(21)14-17)29(38)16-30-19(28(29,37)13-22(31)34)9-8-18-26(30,5)12-11-23(32(18,40)42-30)41-24(35)25(2,3)4/h17-23,34,36-40H,7-16H2,1-6H3/t17-,18?,19-,20-,21-,22-,23-,26-,27+,28?,29?,30?,31?,32-/m0/s1
InChIKey
YXZYSSJOMYQXCB-UKSMDRKXSA-N
Compound name
[(2S,6S,9S,10R,12S,15S,19S,22S,23S)-1,10,11,12,14,23-hexahydroxy-6,10,19-trimethyl-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.3564 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.36368 238.5
[M+Na]+ 616.34562 242.5
[M-H]- 592.34912 234.4
[M+NH4]+ 611.39022 256.5
[M+K]+ 632.31956 239.2
[M+H-H2O]+ 576.35366 233.5
[M+HCOO]- 638.35460 223.7
[M+CH3COO]- 652.37025 263.4
[M+Na-2H]- 614.33107 266.2
[M]+ 593.35585 257.8
[M]- 593.35695 257.8
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.