CID 216205

37231-76-8

Structural Information

Molecular Formula
C33H32N2O10
SMILES
C[C@H]1[C@@]([C@@H](C[C@@H](O1)O[C@@H]2C3=CC4=C(C(=C3[C@@H]5C[C@]2(O[C@@]56C=C7CCN=C7N6)C)O)C(=O)C8=C(C4=O)C(=CC=C8)O)O)(C(=O)C)O
InChI
InChI=1S/C33H32N2O10/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/h4-6,9,11,14,19,21-22,29,37-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t14-,19-,21+,22-,29+,31+,32-,33+/m0/s1
InChIKey
IWQFYWITNQDEGF-ISOVBQQUSA-N
Compound name
(1S,16R,17R,19S)-16-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-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'-3,6-dihydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

616.2057 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.21298 241.7
[M+Na]+ 639.19492 246.9
[M-H]- 615.19842 238.9
[M+NH4]+ 634.23952 243.7
[M+K]+ 655.16886 248.2
[M+H-H2O]+ 599.20296 231.5
[M+HCOO]- 661.20390 245.3
[M+CH3COO]- 675.21955 249.0
[M+Na-2H]- 637.18037 245.9
[M]+ 616.20515 251.8
[M]- 616.20625 251.8
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.