CID 6438469

57184-22-2

Structural Information

Molecular Formula
C45H63N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C(=C2N5CCN(CC5)CC(C)C)O)O)/C
InChI
InChI=1S/C45H63N3O12/c1-22(2)21-47-16-18-48(19-17-47)35-34-39(53)32-31(40(35)54)33-42(28(8)38(32)52)60-45(10,43(33)55)58-20-15-30(57-11)25(5)41(59-29(9)49)27(7)37(51)26(6)36(50)23(3)13-12-14-24(4)44(56)46-34/h12-15,20,22-23,25-27,30,36-37,41,50-54H,16-19,21H2,1-11H3,(H,46,56)/b13-12+,20-15+,24-14-/t23-,25+,26+,27+,30-,36-,37+,41+,45-/m0/s1
InChIKey
XUBKCCSAVNRWOX-BVHPQESASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-26-[4-(2-methylpropyl)piperazin-1-yl]-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25(29),26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

50
Patents

837.44116 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 838.44844 283.2
[M+Na]+ 860.43038 288.9
[M-H]- 836.43388 277.4
[M+NH4]+ 855.47498 283.2
[M+K]+ 876.40432 273.1
[M+H-H2O]+ 820.43842 267.8
[M+HCOO]- 882.43936 284.1
[M+CH3COO]- 896.45501 286.5
[M+Na-2H]- 858.41583 283.6
[M]+ 837.44061 294.5
[M]- 837.44171 294.5
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.