CID 3010426

(2s)-5-[(n-benzylsulfonylcarbamimidoyl)amino]-2-(9h-fluoren-9-ylmethoxycarbonylamino)pentanoic acid

Structural Information

Molecular Formula
C28H30N4O6S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
InChI
InChI=1S/C28H30N4O6S/c29-27(32-39(36,37)18-19-9-2-1-3-10-19)30-16-8-15-25(26(33)34)31-28(35)38-17-24-22-13-6-4-11-20(22)21-12-5-7-14-23(21)24/h1-7,9-14,24-25H,8,15-18H2,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m0/s1
InChIKey
LJHTWGRFNGNQSB-VWLOTQADSA-N
Compound name
(2S)-5-[[amino-(benzylsulfonylamino)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

550.1886 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.19588 223.8
[M+Na]+ 573.17782 223.4
[M-H]- 549.18132 229.5
[M+NH4]+ 568.22242 229.7
[M+K]+ 589.15176 220.6
[M+H-H2O]+ 533.18586 215.1
[M+HCOO]- 595.18680 238.0
[M+CH3COO]- 609.20245 255.4
[M+Na-2H]- 571.16327 226.7
[M]+ 550.18805 227.2
[M]- 550.18915 227.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.