CID 135483885

Rc-16

Structural Information

Molecular Formula
C53H77N3O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)O)O)/C=N/N5CCCCCCCCCCCCCCC5)/C
InChI
InChI=1S/C53H77N3O12/c1-31-24-23-25-32(2)52(64)55-43-38(30-54-56-27-21-19-17-15-13-11-10-12-14-16-18-20-22-28-56)47(61)40-41(48(43)62)46(60)36(6)50-42(40)51(63)53(8,68-50)66-29-26-39(65-9)33(3)49(67-37(7)57)35(5)45(59)34(4)44(31)58/h23-26,29-31,33-35,39,44-45,49,58-62H,10-22,27-28H2,1-9H3,(H,55,64)/b24-23+,29-26+,32-25-,54-30+/t31-,33+,34+,35+,39-,44-,45+,49+,53-/m0/s1
InChIKey
QQDKRBIOIQVENR-BJZPKAJNSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-azacyclohexadec-1-yliminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

947.5507 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.55798 307.2
[M+Na]+ 970.53992 313.8
[M-H]- 946.54342 301.9
[M+NH4]+ 965.58452 306.8
[M+K]+ 986.51386 294.9
[M+H-H2O]+ 930.54796 284.5
[M+HCOO]- 992.54890 307.2
[M+CH3COO]- 1006.5646 308.9
[M+Na-2H]- 968.52537 308.4
[M]+ 947.55015 317.5
[M]- 947.55125 317.5
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

patents stripe