CID 135474576

148236-01-5

Structural Information

Molecular Formula
C50H62N4O14
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C([C@](O5)(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)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CCOC)O3)/C
InChI
InChI=1S/C50H62N4O14/c1-24-12-11-13-25(2)49(62)52-40-44(60)36-35(39-47(40)67-34-23-31(22-32(56)38(34)51-39)54-17-15-53(16-18-54)19-21-63-9)37-46(29(6)43(36)59)68-50(8,48(37)61)65-20-14-33(64-10)26(3)45(66-30(7)55)28(5)42(58)27(4)41(24)57/h11-14,20,22-24,26-28,33,41-42,45,57-59,61H,15-19,21H2,1-10H3,(H,52,62)/b12-11+,20-14+,25-13-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1
InChIKey
OPYOJAJGZBZPEO-JKHNNBSWSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-30-[4-(2-methoxyethyl)piperazin-1-yl]-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

942.4263 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.43358 280.7
[M+Na]+ 965.41552 288.8
[M-H]- 941.41902 276.1
[M+NH4]+ 960.46012 282.1
[M+K]+ 981.38946 269.7
[M+H-H2O]+ 925.42356 264.6
[M+HCOO]- 987.42450 283.0
[M+CH3COO]- 1001.4402 285.8
[M+Na-2H]- 963.40097 289.5
[M]+ 942.42575 300.4
[M]- 942.42685 300.4
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