CID 76871754

Quinocycline a

Structural Information

Molecular Formula
C33H36N2O10
SMILES
C[C@H]1[C@@]([C@@H](CC(O1)O[C@@H]2C3=CC4=C(C(=C3[C@@H]5C[C@]2(O[C@@]56CC7CCN=C7N6)C)O)C(=O)C8=C(C4=O)C(=CC=C8)O)O)([C@H](C)O)O
InChI
InChI=1S/C33H36N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,13-15,19,21-22,29,36-38,41-42H,7-8,10-12H2,1-3H3,(H,34,35)/t13-,14-,15?,19-,21+,22?,29+,31+,32-,33+/m0/s1
InChIKey
IMTIFQNDLZIQEE-GPQDVTISSA-N
Compound name
(1S,16R,17R,19S)-16-[(4R,5S,6S)-4,5-dihydroxy-5-[(1S)-1-hydroxyethyl]-6-methyloxan-2-yl]oxy-3,10-dihydroxy-17-methylspiro[18-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,3a,4,6-tetrahydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.237 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.24428 244.7
[M+Na]+ 643.22622 249.4
[M-H]- 619.22972 241.2
[M+NH4]+ 638.27082 246.4
[M+K]+ 659.20016 251.8
[M+H-H2O]+ 603.23426 234.5
[M+HCOO]- 665.23520 248.0
[M+CH3COO]- 679.25085 251.6
[M+Na-2H]- 641.21167 249.0
[M]+ 620.23645 253.3
[M]- 620.23755 253.3
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.