CID 6440992

Tolypomycin r

Structural Information

Molecular Formula
C43H56N2O14
SMILES
CC1C(/C=C\OC2(C(=O)C3=C(O2)C(=C(C4=C(C(=CC(=C43)NC5CCC(OC5C)O)NC(=O)/C(=C\C(=O)C6CC6C(C(C(C(C1OC(=O)C)C)O)C)O)/C)O)O)C)C)OC
InChI
InChI=1S/C43H56N2O14/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/h12-14,16,18-20,22,24-26,30-31,35-36,39,44,48-52H,10-11,15H2,1-9H3,(H,45,54)/b13-12-,17-14-
InChIKey
RUJHPEIRGYGPOM-WVPYDLLPSA-N
Compound name
[(9Z,22Z)-2,15,17,30-tetrahydroxy-28-[(6-hydroxy-2-methyloxan-3-yl)amino]-11-methoxy-3,7,12,14,16,23-hexamethyl-6,21,24-trioxo-8,31-dioxa-25-azapentacyclo[24.3.1.14,7.05,29.018,20]hentriaconta-1(30),2,4,9,22,26,28-heptaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

824.37317 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.38045 282.2
[M+Na]+ 847.36239 286.8
[M+NH4]+ 842.40699 284.4
[M+K]+ 863.33633 292.4
[M-H]- 823.36589 281.6
[M+Na-2H]- 845.34784 289.0
[M]+ 824.37262 283.3
[M]- 824.37372 283.3
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