CID 131637040

1403834-74-1

Structural Information

Molecular Formula
C27H27NO7S2
SMILES
COC1=CC(=C(C(=C1)OC)SSC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)OC
InChI
InChI=1S/C27H27NO7S2/c1-32-16-12-23(33-2)25(24(13-16)34-3)37-36-15-22(26(29)30)28-27(31)35-14-21-19-10-6-4-8-17(19)18-9-5-7-11-20(18)21/h4-13,21-22H,14-15H2,1-3H3,(H,28,31)(H,29,30)/t22-/m0/s1
InChIKey
GADCBXMSWHDNAU-QFIPXVFZSA-N
Compound name
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(2,4,6-trimethoxyphenyl)disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.1229 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.13018 224.0
[M+Na]+ 564.11212 227.5
[M-H]- 540.11562 229.4
[M+NH4]+ 559.15672 232.0
[M+K]+ 580.08606 223.7
[M+H-H2O]+ 524.12016 216.8
[M+HCOO]- 586.12110 231.7
[M+CH3COO]- 600.13675 245.7
[M+Na-2H]- 562.09757 223.0
[M]+ 541.12235 235.3
[M]- 541.12345 235.3
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.