CID 169492206

Sungeidine e

Structural Information

Molecular Formula
C30H23NO4S
SMILES
CC1=CC(=O)[C@@H]2[C@@H]3[C@H]1[C@H](C4=CC=CC=C24)N(C3)C5=C6C=C7C=C[C@H]([C@@H](C7=C8C6=C(C=C5)C(=O)S8)O)O
InChI
InChI=1S/C30H23NO4S/c1-13-10-22(33)25-15-4-2-3-5-16(15)27-23(13)19(25)12-31(27)20-8-7-17-26-18(20)11-14-6-9-21(32)28(34)24(14)29(26)36-30(17)35/h2-11,19,21,23,25,27-28,32,34H,12H2,1H3/t19-,21+,23-,25-,27-,28-/m0/s1
InChIKey
YASKTPKJJBPLQA-LAQSNJLJSA-N
Compound name
(2R,5S,6R,10R)-3-[(3R,4R)-3,4-dihydroxy-14-oxo-15-thiatetracyclo[7.6.1.02,7.013,16]hexadeca-1,5,7,9,11,13(16)-hexaen-10-yl]-7-methyl-3-azatetracyclo[9.4.0.02,6.05,10]pentadeca-1(15),7,11,13-tetraen-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.13477 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.14205 210.9
[M+Na]+ 516.12399 218.5
[M-H]- 492.12749 216.9
[M+NH4]+ 511.16859 225.5
[M+K]+ 532.09793 211.3
[M+H-H2O]+ 476.13203 203.9
[M+HCOO]- 538.13297 212.7
[M+CH3COO]- 552.14862 217.5
[M+Na-2H]- 514.10944 208.2
[M]+ 493.13422 214.1
[M]- 493.13532 214.1
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.