CID 6475628

Ky-62

Structural Information

Molecular Formula
C60H100N2O22
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](CC[C@@H]([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)NCCOCCOCCOCCOCCOCCOC)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)N)O
InChI
InChI=1S/C60H100N2O22/c1-40-18-16-14-12-10-8-6-7-9-11-13-15-17-19-47(83-59-57(72)54(61)56(71)43(4)82-59)37-51-53(58(73)62-22-23-76-26-27-78-30-31-80-33-32-79-29-28-77-25-24-75-5)50(68)39-60(74,84-51)38-46(65)34-44(63)20-21-48(66)49(67)35-45(64)36-52(69)81-42(3)41(2)55(40)70/h6-19,40-51,53-57,59,63-68,70-72,74H,20-39,61H2,1-5H3,(H,62,73)/b7-6+,10-8+,11-9+,14-12+,15-13+,18-16+,19-17+/t40-,41+,42-,43+,44-,45+,46-,47-,48-,49-,50-,51-,53+,54-,55+,56+,57-,59-,60+/m0/s1
InChIKey
GPWISCBGMSECOC-OGIFARMBSA-N
Compound name
(1R,3S,5S,8S,9S,11R,15S,16S,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,8,9,11,17,37-octahydroxy-N-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1200.6768 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1201.6841 328.6
[M+Na]+ 1223.6660 331.1
[M-H]- 1199.6695 325.9
[M+NH4]+ 1218.7106 327.6
[M+K]+ 1239.6400 315.8
[M+H-H2O]+ 1183.6741 301.8
[M+HCOO]- 1245.6750 327.3
[M+CH3COO]- 1259.6907 329.0
[M+Na-2H]- 1221.6515 354.7
[M]+ 1200.6763 333.7
[M]- 1200.6773 333.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.