CID 171391835

Pm54

Structural Information

Molecular Formula
C41H43N3O11S
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(CC(N8)CO)C2=CC=CC=C2O9)OCO7)C)OC(=O)C)C(=C1OC)O
InChI
InChI=1S/C41H43N3O11S/c1-17-10-20-11-24-39(48)44-25-14-51-40(49)41(38-23(12-21(13-45)42-41)22-8-6-7-9-26(22)55-38)15-56-37(31(44)30(43(24)4)27(20)32(47)33(17)50-5)29-28(25)36-35(52-16-53-36)18(2)34(29)54-19(3)46/h6-10,21,24-25,30-31,37,39,42,45,47-48H,11-16H2,1-5H3/t21?,24-,25-,30+,31+,37+,39-,41+/m0/s1
InChIKey
RFAHKSOPHUEQBC-XORLFLDASA-N
Compound name
[(1R,2R,3R,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'-3,4-dihydro-2H-[1]benzofuro[2,3-c]pyridine]-22-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

785.26184 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 786.26912 270.8
[M+Na]+ 808.25106 277.6
[M-H]- 784.25456 265.3
[M+NH4]+ 803.29566 272.5
[M+K]+ 824.22500 269.4
[M+H-H2O]+ 768.25910 263.1
[M+HCOO]- 830.26004 273.5
[M+CH3COO]- 844.27569 276.3
[M+Na-2H]- 806.23651 273.4
[M]+ 785.26129 288.1
[M]- 785.26239 288.1
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.