CID 483617

(4as,6as,6br,10s,12ar,14bs)-10-[(3r,4r,5s,6r)-3-acetamido-6-[[(2s,3r,4s,5s)-4,5-dihydroxy-3-[(3r,4s,5s)-3,4,5-trihydroxytetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]oxymethyl]-4,5-dihydroxy-tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a,14b-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-1h-picene-4a-carboxylic acid

Structural Information

Molecular Formula
C49H79NO16
SMILES
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]2CC[C@]3(C(C2(C)C)CC[C@@]4(C3CC=C5[C@]4(CC[C@@]6([C@]5(CC(CC6)(C)C)C)C(=O)O)C)C)C)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)OC8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O
InChI
InChI=1S/C49H79NO16/c1-24(51)50-32-36(57)35(56)27(22-63-41-38(34(55)26(53)21-62-41)66-40-37(58)33(54)25(52)20-61-40)64-39(32)65-31-13-14-45(6)28(44(31,4)5)12-15-46(7)29(45)10-11-30-47(46,8)17-19-49(42(59)60)18-16-43(2,3)23-48(30,49)9/h11,25-29,31-41,52-58H,10,12-23H2,1-9H3,(H,50,51)(H,59,60)/t25-,26-,27+,28?,29?,31-,32+,33-,34-,35+,36+,37+,38+,39?,40?,41-,45-,46+,47+,48-,49+/m0/s1
InChIKey
QVBYMMJEQYZTNN-GFLSITEFSA-N
Compound name
(4aS,6aS,6bR,10S,12aR,14bS)-10-[(3R,4R,5S,6R)-3-acetamido-6-[[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a,14b-octamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13-dodecahydro-1H-picene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

937.53986 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 938.54714 312.7
[M+Na]+ 960.52908 313.7
[M-H]- 936.53258 308.5
[M+NH4]+ 955.57368 312.3
[M+K]+ 976.50302 303.4
[M+H-H2O]+ 920.53712 304.4
[M+HCOO]- 982.53806 312.8
[M+CH3COO]- 996.55371 315.0
[M+Na-2H]- 958.51453 337.9
[M]+ 937.53931 318.2
[M]- 937.54041 318.2
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.