CID 23639405

195193-90-9

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)CC(=O)[C@H]([C@@H]([C@@H](CO)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(77-54-52(71)47(49(68)34(4)76-54)56(5)29-42(64)50(69)51(70)43(65)30-57)26-44-46(53(72)74-6)41(63)28-55(73,78-44)27-37(60)24-40(62)39(61)22-21-35(58)23-36(59)25-45(66)75-33(3)32(2)48(31)67/h7-20,31-41,43-44,46-52,54,57-63,65,67-71,73H,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-,43+,44-,46+,47-,48+,49+,50+,51+,52-,54-,55+/m0/s1
InChIKey
WEYVNDHSZPZJJY-SENYUQLESA-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-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexyl]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

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1114.5793 310.4
[M+Na]+ 1136.5612 312.0
[M-H]- 1112.5647 312.0
[M+NH4]+ 1131.6058 310.5
[M+K]+ 1152.5352 296.8
[M+H-H2O]+ 1096.5693 282.5
[M+HCOO]- 1158.5702 310.6
[M+CH3COO]- 1172.5859 312.6
[M+Na-2H]- 1134.5467 338.4
[M]+ 1113.5715 322.5
[M]- 1113.5725 322.5
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.