CID 6438430

Irumamycin

Structural Information

Molecular Formula
C41H65NO12
SMILES
CCC(=O)C1(C(O1)[C@H](C)C[C@@H](C)C2[C@@H](C([C@@H](/C=C/[C@@H](CCC/C=C(/C3C(=CCC(O3)(CC(=O)O2)O)C)\C)OC4C[C@@H]([C@H]([C@H](O4)C)O)OC(=O)N)C)O)C)C
InChI
InChI=1S/C41H65NO12/c1-10-31(43)40(9)38(54-40)26(6)19-25(5)37-27(7)34(45)22(2)15-16-29(50-33-20-30(51-39(42)47)35(46)28(8)49-33)14-12-11-13-23(3)36-24(4)17-18-41(48,53-36)21-32(44)52-37/h13,15-17,22,25-30,33-38,45-46,48H,10-12,14,18-21H2,1-9H3,(H2,42,47)/b16-15+,23-13+/t22-,25-,26-,27-,28-,29-,30+,33?,34?,35+,36?,37?,38?,40?,41?/m1/s1
InChIKey
VROYMKJUVCKXBU-CVVMOLQHSA-N
Compound name
[(2R,3S,4S)-6-[[(6R,8R,9E,11R,15E)-1,7-dihydroxy-6,8,16,18-tetramethyl-5-[(2R,4R)-4-(3-methyl-3-propanoyloxiran-2-yl)pentan-2-yl]-3-oxo-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-11-yl]oxy]-3-hydroxy-2-methyloxan-4-yl] carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

763.4507 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 764.45798 276.2
[M+Na]+ 786.43992 275.2
[M+NH4]+ 781.48452 275.6
[M+K]+ 802.41386 278.8
[M-H]- 762.44342 269.6
[M+Na-2H]- 784.42537 292.4
[M]+ 763.45015 274.2
[M]- 763.45125 274.2
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

No patent data available for this compound.