CID 135554492

3-formylrifamycin sv o-allyloxime

Structural Information

Molecular Formula
C41H52N2O13
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/OCC=C)\C
InChI
InChI=1S/C41H52N2O13/c1-11-16-54-42-18-26-31-36(49)29-28(35(26)48)30-38(24(7)34(29)47)56-41(9,39(30)50)53-17-15-27(52-10)21(4)37(55-25(8)44)23(6)33(46)22(5)32(45)19(2)13-12-14-20(3)40(51)43-31/h11-15,17-19,21-23,27,32-33,37,45-49H,1,16H2,2-10H3,(H,43,51)/b13-12+,17-15+,20-14+,42-18+
InChIKey
STMDYTACYHJWPV-CFQHGCHSSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-prop-2-enoxyiminomethyl]-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

0
Patents

780.3469 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.35418 270.5
[M+Na]+ 803.33612 276.2
[M-H]- 779.33962 266.6
[M+NH4]+ 798.38072 271.2
[M+K]+ 819.31006 262.8
[M+H-H2O]+ 763.34416 256.6
[M+HCOO]- 825.34510 272.4
[M+CH3COO]- 839.36075 275.1
[M+Na-2H]- 801.32157 275.0
[M]+ 780.34635 281.6
[M]- 780.34745 281.6
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

No patent data available for this compound.