CID 135554502

3-formylrifamycin sv o-dodecyloxime

Structural Information

Molecular Formula
C50H72N2O13
SMILES
CCCCCCCCCCCCO/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)OC(C4=O)(O/C=C/C(C(C(C(C(C(C(C(/C=C/C=C(/C(=O)N2)\C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C50H72N2O13/c1-11-12-13-14-15-16-17-18-19-20-25-63-51-27-35-40-45(58)38-37(44(35)57)39-47(33(7)43(38)56)65-50(9,48(39)59)62-26-24-36(61-10)30(4)46(64-34(8)53)32(6)42(55)31(5)41(54)28(2)22-21-23-29(3)49(60)52-40/h21-24,26-28,30-32,36,41-42,46,54-58H,11-20,25H2,1-10H3,(H,52,60)/b22-21+,26-24+,29-23+,51-27+
InChIKey
GRLIBHLEVRXGQF-JVBFMDHKSA-N
Compound name
[(9E,19E,21E)-26-[(E)-dodecoxyiminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-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

908.5034 Da
Monoisotopic Mass

10.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.51068 297.0
[M+Na]+ 931.49262 302.3
[M+NH4]+ 926.53722 299.4
[M+K]+ 947.46656 305.2
[M-H]- 907.49612 296.7
[M+Na-2H]- 929.47807 302.2
[M]+ 908.50285 298.4
[M]- 908.50395 298.4
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.