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 289.9
[M+Na]+ 931.49262 295.9
[M-H]- 907.49612 286.0
[M+NH4]+ 926.53722 290.5
[M+K]+ 947.46656 281.5
[M+H-H2O]+ 891.50066 275.6
[M+HCOO]- 953.50160 291.3
[M+CH3COO]- 967.51725 293.6
[M+Na-2H]- 929.47807 295.2
[M]+ 908.50285 301.4
[M]- 908.50395 301.4
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.