CID 6438408

N-mcg

Structural Information

Molecular Formula
C62H101N4O18
SMILES
C[C@H]1/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@@H](CC2C(C(C[C@](O2)(CC(C(CCC(CC(CC(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)NC(=NCC[N+]4(CCOCC4)C)NC5CCCCC5)O
InChI
InChI=1S/C62H101N4O18/c1-40-22-18-15-13-11-9-7-8-10-12-14-16-21-25-48(83-60-58(76)55(57(75)43(4)82-60)65-61(64-44-23-19-17-20-24-44)63-28-29-66(5)30-32-80-33-31-66)37-52-54(59(77)79-6)51(72)39-62(78,84-52)38-50(71)49(70)27-26-45(67)34-46(68)35-47(69)36-53(73)81-42(3)41(2)56(40)74/h7-16,18,21-22,25,40-52,54-58,60,67-72,74-76,78H,17,19-20,23-24,26-39H2,1-6H3,(H2,63,64,65)/q+1/b8-7+,11-9+,12-10+,15-13+,16-14+,22-18+,25-21+/t40-,41-,42-,43+,45?,46?,47?,48-,49?,50?,51?,52?,54?,55-,56+,57+,58-,60-,62+/m0/s1
InChIKey
AKRJPNOIEAJRLD-HAANCCKESA-N
Compound name
methyl (1S,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R)-33-[(2R,3S,4S,5S,6R)-4-[[N-cyclohexyl-N'-[2-(4-methylmorpholin-4-ium-4-yl)ethyl]carbamimidoyl]amino]-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,4,7,9,11,17,37-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

1
References

2
Patents

1189.711 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1190.7183 326.0
[M+Na]+ 1212.7002 329.8
[M-H]- 1188.7037 322.0
[M+NH4]+ 1207.7448 326.2
[M+K]+ 1228.6742 315.2
[M+H-H2O]+ 1172.7083 299.6
[M+HCOO]- 1234.7092 325.9
[M+CH3COO]- 1248.7249 327.5
[M+Na-2H]- 1210.6857 355.5
[M]+ 1189.7105 348.5
[M]- 1189.7115 348.5
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.