CID 474111

[(10s,11s)-8-(benzyloxycarbonylamino-methyl)-10,11-dihydroxy-5-oxo-10,11-dihydro-5h-dibenzo[a,d]cyclohepten-2-ylmethyl]-carbamic acid benzyl ester

Structural Information

Molecular Formula
C33H30N2O7
SMILES
C1=CC=C(C=C1)COC(=O)NCC2=CC3=C(C=C2)C(=O)C4=C(C=C(C=C4)CNC(=O)OCC5=CC=CC=C5)[C@@H]([C@H]3O)O
InChI
InChI=1S/C33H30N2O7/c36-29-25-13-11-23(17-34-32(39)41-19-21-7-3-1-4-8-21)15-27(25)30(37)31(38)28-16-24(12-14-26(28)29)18-35-33(40)42-20-22-9-5-2-6-10-22/h1-16,30-31,37-38H,17-20H2,(H,34,39)(H,35,40)/t30-,31-/m0/s1
InChIKey
UZYIBQWGHHWVQA-CONSDPRKSA-N
Compound name
benzyl N-[[(9S,10S)-9,10-dihydroxy-2-oxo-13-(phenylmethoxycarbonylaminomethyl)-6-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaenyl]methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.2053 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.21258 237.2
[M+Na]+ 589.19452 238.8
[M-H]- 565.19802 246.1
[M+NH4]+ 584.23912 240.1
[M+K]+ 605.16846 241.1
[M+H-H2O]+ 549.20256 227.7
[M+HCOO]- 611.20350 252.1
[M+CH3COO]- 625.21915 253.3
[M+Na-2H]- 587.17997 237.3
[M]+ 566.20475 236.5
[M]- 566.20585 236.5
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.