CID 135875546

Tolypromycin y

Structural Information

Molecular Formula
C43H54N2O14
SMILES
C[C@@H]1[C@@H](/C=C/O[C@@]2(C(=O)C3=C(O2)C(=C(C4=C3C(=N[C@@H]5CC[C@H](O[C@H]5C)O)C=C(C4=O)NC(=O)/C(=C\C(=O)[C@@H]6C[C@@H]6[C@@H]([C@H]([C@H]([C@H]([C@@H]1OC(=O)C)C)O)C)O)/C)O)C)C)OC
InChI
InChI=1S/C43H54N2O14/c1-17-14-29(47)24-15-25(24)36(50)19(3)35(49)20(4)39(58-23(7)46)18(2)30(55-9)12-13-56-43(8)41(53)34-32-27(44-26-10-11-31(48)57-22(26)6)16-28(45-42(17)54)38(52)33(32)37(51)21(5)40(34)59-43/h12-14,16,18-20,22,24-26,30-31,35-36,39,48-51H,10-11,15H2,1-9H3,(H,45,54)/b13-12+,17-14-,44-27?/t18-,19+,20-,22+,24-,25+,26-,30-,31+,35-,36-,39-,43+/m1/s1
InChIKey
RYCBEGMWBUYSAD-RDUZKJGWSA-N
Compound name
[(7S,9E,11R,12R,13S,14R,15R,16R,17S,18S,20R,22Z)-2,15,17-trihydroxy-28-[(2S,3R,6S)-6-hydroxy-2-methyloxan-3-yl]imino-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24,30-tetraoxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(29),2,4,9,22,26-hexaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

822.3575 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 823.36478 281.3
[M+Na]+ 845.34672 285.6
[M+NH4]+ 840.39132 283.3
[M+K]+ 861.32066 291.3
[M-H]- 821.35022 280.5
[M+Na-2H]- 843.33217 288.4
[M]+ 822.35695 282.2
[M]- 822.35805 282.2
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