CID 146175071

Ecubectedin

Structural Information

Molecular Formula
C41H44N4O10S
SMILES
CC1=CC2=C([C@@H]3[C@@H]4[C@H]5C6=C(C(=C7C(=C6[C@@H](N4[C@H]([C@H](C2)N3C)O)COC(=O)[C@@]8(CS5)C9=C(C[C@H](N8)CO)C2=CC=CC=C2N9)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C41H44N4O10S/c1-17-10-20-11-25-39(49)45-26-14-52-40(50)41(38-23(12-21(13-46)43-41)22-8-6-7-9-24(22)42-38)15-56-37(31(45)30(44(25)4)27(20)32(48)33(17)51-5)29-28(26)36-35(53-16-54-36)18(2)34(29)55-19(3)47/h6-10,21,25-26,30-31,37,39,42-43,46,48-49H,11-16H2,1-5H3/t21-,25-,26-,30+,31+,37+,39-,41+/m0/s1
InChIKey
PVXBRBBFWHHDFS-DJQPDYNTSA-N
Compound name
[(1R,2R,3R,3'S,11S,12S,14R,26R)-5,12-dihydroxy-3'-(hydroxymethyl)-6-methoxy-7,21,30-trimethyl-27-oxospiro[17,19,28-trioxa-24-thia-13,30-diazaheptacyclo[12.9.6.13,11.02,13.04,9.015,23.016,20]triaconta-4(9),5,7,15,20,22-hexaene-26,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-22-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

784.27783 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 785.28511 273.6
[M+Na]+ 807.26705 279.2
[M+NH4]+ 802.31165 275.9
[M+K]+ 823.24099 284.7
[M-H]- 783.27055 272.6
[M+Na-2H]- 805.25250 280.9
[M]+ 784.27728 274.6
[M]- 784.27838 274.6
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

patents stripe