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
2
Annotation Hits

2
References

2
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

patents stripe