CID 91820466

25-o-deacetyl-27-o-demethylrifamycin s

Structural Information

Molecular Formula
C34H41NO11
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C4=C3C(=O)[C@](O4)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)O)C)C)O)/C
InChI
InChI=1S/C34H41NO11/c1-14-9-8-10-15(2)33(44)35-20-13-22(37)23-24(30(20)42)29(41)19(6)31-25(23)32(43)34(7,46-31)45-12-11-21(36)16(3)27(39)18(5)28(40)17(4)26(14)38/h8-14,16-18,21,26-28,36,38-41H,1-7H3,(H,35,44)/b9-8+,12-11+,15-10-/t14-,16+,17+,18-,21-,26-,27+,28+,34-/m0/s1
InChIKey
VCKBLTRSSYIXLX-KATQMFCOSA-N
Compound name
(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,13,15,17-pentahydroxy-3,7,12,14,16,18,22-heptamethyl-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25-heptaene-6,23,27,29-tetrone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

639.26794 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.27522 256.4
[M+Na]+ 662.25716 262.1
[M-H]- 638.26066 251.5
[M+NH4]+ 657.30176 256.7
[M+K]+ 678.23110 249.7
[M+H-H2O]+ 622.26520 242.6
[M+HCOO]- 684.26614 258.3
[M+CH3COO]- 698.28179 261.3
[M+Na-2H]- 660.24261 258.2
[M]+ 639.26739 264.1
[M]- 639.26849 264.1
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.