CID 9575738

Nk7m8t0ji2

Structural Information

Molecular Formula
C37H47N3O11
SMILES
C[C@H]1/C=C/C=C(\C(=O)N=C2C(=C(C3=C(C2=O)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)N)N)/C
InChI
InChI=1S/C37H47N3O11/c1-15-11-10-12-16(2)36(47)40-28-27(39)26(38)23-24(32(28)45)31(44)20(6)34-25(23)35(46)37(8,51-34)49-14-13-22(48-9)17(3)33(50-21(7)41)19(5)30(43)18(4)29(15)42/h10-15,17-19,22,29-30,33,42-44H,38-39H2,1-9H3/b11-10+,14-13+,16-12-,40-28?/t15-,17+,18+,19+,22-,29-,30+,33+,37-/m0/s1
InChIKey
QBRFPWPICDILII-WVKYYCEASA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26,27-diamino-2,15,17-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23,29-trioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,24,26-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

709.32104 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.32832 263.0
[M+Na]+ 732.31026 268.9
[M-H]- 708.31376 259.1
[M+NH4]+ 727.35486 264.0
[M+K]+ 748.28420 256.8
[M+H-H2O]+ 692.31830 249.2
[M+HCOO]- 754.31924 265.4
[M+CH3COO]- 768.33489 268.2
[M+Na-2H]- 730.29571 269.2
[M]+ 709.32049 276.6
[M]- 709.32159 276.6
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