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

literature stripe

Patent stripe

patents stripe