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 322.7
[M+Na]+ 1163.5873 326.5
[M-H]- 1139.5908 323.6
[M+NH4]+ 1158.6319 323.5
[M+K]+ 1179.5613 310.6
[M+H-H2O]+ 1123.5954 293.3
[M+HCOO]- 1185.5963 323.2
[M+CH3COO]- 1199.6120 325.0
[M+Na-2H]- 1161.5728 350.6
[M]+ 1140.5976 340.1
[M]- 1140.5986 340.1
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

patents stripe