CID 11758256

Emestrin

Structural Information

Molecular Formula
C27H22N2O10S2
SMILES
CN1C(=O)[C@]23[C@@H](C4=COC=C[C@H]5[C@H]4N2C(=O)[C@@]1([C@H](C6=CC(=C(C=C6)O)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SS3)O
InChI
InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1
InChIKey
UWWYWUMDYAWTKK-YITDFDIYSA-N
Compound name
(1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

94
Patents

598.0716 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 599.07888 216.7
[M+Na]+ 621.06082 219.9
[M-H]- 597.06432 211.9
[M+NH4]+ 616.10542 222.6
[M+K]+ 637.03476 224.6
[M+H-H2O]+ 581.06886 215.3
[M+HCOO]- 643.06980 203.6
[M+CH3COO]- 657.08545 218.2
[M+Na-2H]- 619.04627 222.0
[M]+ 598.07105 224.6
[M]- 598.07215 224.6
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

patents stripe