CID 507274

Chembl379211

Structural Information

Molecular Formula
C34H42N2O6
SMILES
CC(C)(C)OC(=O)N1C2C3[C@@H](C4(C1C5C4N(C3C2([C@@H]5C6=CC=CC=C6)CO)C(=O)OC(C)(C)C)CO)C7=CC=CC=C7
InChI
InChI=1S/C34H42N2O6/c1-31(2,3)41-29(39)35-25-21-23(19-13-9-7-10-14-19)33(17-37)26(35)22-24(20-15-11-8-12-16-20)34(25,18-38)27(21)36(28(22)33)30(40)42-32(4,5)6/h7-16,21-28,37-38H,17-18H2,1-6H3/t21?,22?,23-,24+,25?,26?,27?,28?,33?,34?
InChIKey
KBWWJFSRNXHQCU-CKGKSJGYSA-N
Compound name
ditert-butyl (6R,12S)-1,5-bis(hydroxymethyl)-6,12-diphenyl-3,9-diazapentacyclo[6.4.0.02,7.04,11.05,10]dodecane-3,9-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

574.30426 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.31154 288.7
[M+Na]+ 597.29348 283.6
[M-H]- 573.29698 284.8
[M+NH4]+ 592.33808 285.6
[M+K]+ 613.26742 288.0
[M+H-H2O]+ 557.30152 268.1
[M+HCOO]- 619.30246 277.1
[M+CH3COO]- 633.31811 263.7
[M+Na-2H]- 595.27893 286.0
[M]+ 574.30371 308.2
[M]- 574.30481 308.2
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.