CID 9833382

1314876-23-7

Structural Information

Molecular Formula
C55H87NO22
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](C[C@H]2[C@@H]([C@H](C[C@](O2)(C[C@H](C[C@H]([C@@H](CC[C@H](C[C@H](CC(=O)O[C@H]([C@@H]([C@@H]1O)C)C)O)O)O)O)O)O)O)C(=O)OC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N(C)C[C@@]4([C@H]([C@@H]([C@@H](CO4)O)O)O)O)O
InChI
InChI=1S/C55H87NO22/c1-31-19-17-15-13-11-9-7-8-10-12-14-16-18-20-38(77-53-50(68)46(48(66)34(4)76-53)56(5)30-55(72)51(69)49(67)42(63)29-74-55)26-43-45(52(70)73-6)41(62)28-54(71,78-43)27-37(59)24-40(61)39(60)22-21-35(57)23-36(58)25-44(64)75-33(3)32(2)47(31)65/h7-20,31-43,45-51,53,57-63,65-69,71-72H,21-30H2,1-6H3/b8-7+,11-9+,12-10+,15-13+,16-14+,19-17+,20-18+/t31-,32-,33-,34+,35+,36+,37-,38-,39+,40+,41-,42+,43-,45+,46-,47+,48+,49+,50-,51-,53-,54+,55+/m0/s1
InChIKey
YTNDZPWJWHXCJL-DMJFHGPESA-N
Compound name
methyl (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[methyl-[[(2R,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methyl]amino]oxan-2-yl]oxy-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1113.572 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.5793 307.4
[M+Na]+ 1136.5612 310.9
[M-H]- 1112.5647 306.3
[M+NH4]+ 1131.6058 307.5
[M+K]+ 1152.5352 295.6
[M+H-H2O]+ 1096.5693 284.0
[M+HCOO]- 1158.5702 307.7
[M+CH3COO]- 1172.5859 309.9
[M+Na-2H]- 1134.5467 335.1
[M]+ 1113.5715 316.0
[M]- 1113.5725 316.0
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.