CID 135474575

Krm2312

Structural Information

Molecular Formula
C50H62N4O13
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)C(C)C)O3)/C
InChI
InChI=1S/C50H62N4O13/c1-23(2)53-16-18-54(19-17-53)31-21-32(56)38-34(22-31)66-47-39(51-38)35-36-43(59)29(8)46-37(35)48(61)50(10,67-46)64-20-15-33(63-11)26(5)45(65-30(9)55)28(7)42(58)27(6)41(57)24(3)13-12-14-25(4)49(62)52-40(47)44(36)60/h12-15,20-24,26-28,33,41-42,45,57-59,61H,16-19H2,1-11H3,(H,52,62)/b13-12+,20-15+,25-14-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1
InChIKey
NEIHGCPEGMNZEY-JZRFWNHHSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,6,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-23,32,37-trioxo-30-(4-propan-2-ylpiperazin-1-yl)-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

4
References

0
Patents

926.43134 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.43862 279.3
[M+Na]+ 949.42056 287.5
[M-H]- 925.42406 275.6
[M+NH4]+ 944.46516 281.1
[M+K]+ 965.39450 268.3
[M+H-H2O]+ 909.42860 262.9
[M+HCOO]- 971.42954 282.0
[M+CH3COO]- 985.44519 284.8
[M+Na-2H]- 947.40601 289.1
[M]+ 926.43079 301.7
[M]- 926.43189 301.7
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.