CID 3010425

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

Structural Information

Molecular Formula
C27H28N4O6S
SMILES
C1=CC=C(C=C1)S(=O)(=O)NC(=NCCC[C@@H](C(=O)O)NC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N
InChI
InChI=1S/C27H28N4O6S/c28-26(31-38(35,36)18-9-2-1-3-10-18)29-16-8-15-24(25(32)33)30-27(34)37-17-23-21-13-6-4-11-19(21)20-12-5-7-14-22(20)23/h1-7,9-14,23-24H,8,15-17H2,(H,30,34)(H,32,33)(H3,28,29,31)/t24-/m0/s1
InChIKey
DTNKOYYLJHZSCL-DEOSSOPVSA-N
Compound name
(2S)-5-[[amino(benzenesulfonamido)methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

536.173 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.18028 219.7
[M+Na]+ 559.16222 219.9
[M-H]- 535.16572 225.7
[M+NH4]+ 554.20682 226.3
[M+K]+ 575.13616 217.2
[M+H-H2O]+ 519.17026 211.3
[M+HCOO]- 581.17120 234.3
[M+CH3COO]- 595.18685 252.6
[M+Na-2H]- 557.14767 223.1
[M]+ 536.17245 222.9
[M]- 536.17355 222.9
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.