CID 34150

Acetylcevin

Structural Information

Molecular Formula
C29H45NO9
SMILES
C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4(C5CCC6[C@]7([C@]5(C[C@]4(C3CN2C1)O)O[C@@]6([C@@H](CC7)OC(=O)C)O)C)O)O)O)(C)O
InChI
InChI=1S/C29H45NO9/c1-15-5-8-20-24(4,33)28(36)19(13-30(20)12-15)26(35)14-27-18(25(26,34)11-21(28)32)7-6-17-23(27,3)10-9-22(38-16(2)31)29(17,37)39-27/h15,17-22,32-37H,5-14H2,1-4H3/t15-,17?,18?,19?,20-,21-,22+,23-,24+,25+,26+,27+,28-,29-/m0/s1
InChIKey
VYZRUGATWIYMKD-ZJOPWFDKSA-N
Compound name
[(1R,6S,9S,10R,11S,12S,14R,19S,22R,23S,25R)-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] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

551.30945 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.31673 227.1
[M+Na]+ 574.29867 232.4
[M-H]- 550.30217 223.8
[M+NH4]+ 569.34327 246.7
[M+K]+ 590.27261 228.1
[M+H-H2O]+ 534.30671 220.8
[M+HCOO]- 596.30765 214.8
[M+CH3COO]- 610.32330 229.1
[M+Na-2H]- 572.28412 256.4
[M]+ 551.30890 223.7
[M]- 551.31000 223.7
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.