CID 3013171

Ditert-butyl hydroxy(methyl)[?]dicarboxylate

Structural Information

Molecular Formula
C31H35N3O5
SMILES
C[C@H]1C2(C3=C(CN1CC4=C2C5=CC=CC=C5N4C(=O)OC(C)(C)C)N(C6=CC=CC=C63)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C31H35N3O5/c1-18-31(37)25-19-12-8-10-14-21(19)33(27(35)38-29(2,3)4)23(25)16-32(18)17-24-26(31)20-13-9-11-15-22(20)34(24)28(36)39-30(5,6)7/h8-15,18,37H,16-17H2,1-7H3/t18-/m0/s1
InChIKey
QPSNPLUDNBOYNI-SFHVURJKSA-N
Compound name
ditert-butyl (23S)-1-hydroxy-23-methyl-9,12,15-triazahexacyclo[10.10.1.02,10.03,8.014,22.016,21]tricosa-2(10),3,5,7,14(22),16,18,20-octaene-9,15-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2577 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.26498 237.8
[M+Na]+ 552.24692 245.7
[M-H]- 528.25042 240.2
[M+NH4]+ 547.29152 250.0
[M+K]+ 568.22086 241.2
[M+H-H2O]+ 512.25496 230.0
[M+HCOO]- 574.25590 242.4
[M+CH3COO]- 588.27155 243.5
[M+Na-2H]- 550.23237 239.3
[M]+ 529.25715 245.8
[M]- 529.25825 245.8
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.