CID 56842231

Ipertrofan

Structural Information

Molecular Formula
C60H88N2O19
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H](C(O1)OC2C/C=C/C=C/C=C/C=C\C=C/C=C/C=C/C(C(OC(=O)CC(CC(=O)CC(CC(CC(CC(CC3(CC(C(C2O3)C(=O)OC)O)O)O)O)O)O)O)C(C)CCC(CC(=O)C4=CC=C(C=C4)NC)O)C)O)N)O
InChI
InChI=1S/C60H88N2O19/c1-36-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-50(79-59-55(74)53(61)54(73)38(3)78-59)57-52(58(75)77-5)49(71)35-60(76,81-57)34-47(69)31-45(67)29-43(65)27-42(64)28-44(66)30-46(68)33-51(72)80-56(36)37(2)21-26-41(63)32-48(70)39-22-24-40(62-4)25-23-39/h6-19,22-25,36-38,41-43,45-47,49-50,52-57,59,62-65,67-69,71,73-74,76H,20-21,26-35,61H2,1-5H3/b7-6-,10-8+,11-9-,14-12+,15-13+,18-16+,19-17+/t36?,37?,38-,41?,42?,43?,45?,46?,47?,49?,50?,52?,53+,54-,55+,56?,57?,59?,60?/m1/s1
InChIKey
GTBKZCQTNWWEIB-PBSBGHGNSA-N
Compound name
methyl (19E,21E,23Z,25Z,27E,29E,31E)-34-[(3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,7,9,13,37-heptahydroxy-17-[5-hydroxy-7-[4-(methylamino)phenyl]-7-oxoheptan-2-yl]-18-methyl-11,15-dioxo-16,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

95
References

0
Patents

1140.5981 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1141.6054 344.2
[M+Na]+ 1163.5873 346.0
[M+NH4]+ 1158.6319 346.7
[M+K]+ 1179.5613 347.3
[M-H]- 1139.5908 341.7
[M+Na-2H]- 1161.5728 365.1
[M]+ 1140.5976 346.1
[M]- 1140.5986 346.1
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.