CID 497053

[3-acetoxy-5-[(3s,4s,7s,9s,10r)-10-[[(1r,2s,7r,8r)-7-acetoxy-1-(3-acetoxy-5-oxo-2-pyridin-1-ium-1-yl-1,2-dihydropyrrole-4-carbonyl)-3,8-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]methyl]-3,7,9-trimethyl-5,11-dioxaspiro[5.5]undecan-4-yl]phenyl] acetate

Structural Information

Molecular Formula
C49H61N2O12
SMILES
C[C@H]1CCC2([C@H](C[C@@H]([C@H](O2)C[C@H]3[C@@H](C4[C@H]([C@@H](CCC4C=C3C)OC(=O)C)C)C(=O)C5=C(C(NC5=O)[N+]6=CC=CC=C6)OC(=O)C)C)C)O[C@@H]1C7=CC(=CC(=C7)OC(=O)C)OC(=O)C
InChI
InChI=1S/C49H60N2O12/c1-25-15-16-49(63-45(25)35-21-36(58-30(6)52)23-37(22-35)59-31(7)53)28(4)19-27(3)40(62-49)24-38-26(2)20-34-13-14-39(60-32(8)54)29(5)41(34)42(38)44(56)43-46(61-33(9)55)47(50-48(43)57)51-17-11-10-12-18-51/h10-12,17-18,20-23,25,27-29,34,38-42,45,47H,13-16,19,24H2,1-9H3/p+1/t25-,27-,28-,29-,34?,38+,39+,40+,41?,42-,45-,47?,49?/m0/s1
InChIKey
LCXDNQABVLKZOQ-ILUMVMCYSA-O
Compound name
[(1R,2R,7S,8R)-8-(3-acetyloxy-5-oxo-2-pyridin-1-ium-1-yl-1,2-dihydropyrrole-4-carbonyl)-7-[[(2S,3S,8R,9S,11S)-2-(3,5-diacetyloxyphenyl)-3,9,11-trimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,6-dimethyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

869.4224 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 870.42968 281.8
[M+Na]+ 892.41162 288.4
[M-H]- 868.41512 281.7
[M+NH4]+ 887.45622 285.4
[M+K]+ 908.38556 275.8
[M+H-H2O]+ 852.41966 268.0
[M+HCOO]- 914.42060 286.2
[M+CH3COO]- 928.43625 307.3
[M+Na-2H]- 890.39707 302.8
[M]+ 869.42185 315.2
[M]- 869.42295 315.2
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.