CID 135434843

N,15-didehydro-15-deoxo-pyrimido[4,5-b]rifamycin sv

Structural Information

Molecular Formula
C38H46N2O11
SMILES
C[C@H]1/C=C/C=C(\C2=NC=C3C(=C4C(=C(C3=N2)O)C(=C(C5=C4C(=O)[C@](O5)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C
InChI
InChI=1S/C38H46N2O11/c1-16-11-10-12-17(2)37-39-15-23-28(40-37)33(46)26-25(32(23)45)27-35(21(6)31(26)44)51-38(8,36(27)47)49-14-13-24(48-9)18(3)34(50-22(7)41)20(5)30(43)19(4)29(16)42/h10-16,18-20,24,29-30,34,42-46H,1-9H3/b11-10+,14-13+,17-12-/t16-,18+,19+,20+,24-,29-,30+,34+,38-/m0/s1
InChIKey
VHSCVWKBGQYWCA-UPZFVJMDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6-oxo-8,32-dioxa-24,31-diazapentacyclo[21.5.3.14,7.05,28.026,30]dotriaconta-1(29),2,4,9,19,21,23,25,27,30-decaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

706.3102 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.31748 265.3
[M+Na]+ 729.29942 272.4
[M-H]- 705.30292 261.4
[M+NH4]+ 724.34402 266.5
[M+K]+ 745.27336 258.4
[M+H-H2O]+ 689.30746 253.0
[M+HCOO]- 751.30840 267.8
[M+CH3COO]- 765.32405 270.5
[M+Na-2H]- 727.28487 265.6
[M]+ 706.30965 278.2
[M]- 706.31075 278.2
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.