CID 46737258

(2r)-2-({[(9h-fluoren-9-yl)methoxy]carbonyl}amino)-5-{n'-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid

Structural Information

Molecular Formula
C34H40N4O7S
SMILES
CC1=C(C(=C(C2=C1OC(C2)(C)C)C)S(=O)(=O)NC(=NCCC[C@H](C(=O)O)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35)N)C
InChI
InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m1/s1
InChIKey
HNICLNKVURBTKV-MUUNZHRXSA-N
Compound name
(2R)-5-[[amino-[(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-yl)sulfonylamino]methylidene]amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

661
Patents

648.2618 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.26908 252.3
[M+Na]+ 671.25102 253.7
[M-H]- 647.25452 260.2
[M+NH4]+ 666.29562 258.7
[M+K]+ 687.22496 253.3
[M+H-H2O]+ 631.25906 246.9
[M+HCOO]- 693.26000 262.3
[M+CH3COO]- 707.27565 279.4
[M+Na-2H]- 669.23647 252.5
[M]+ 648.26125 260.7
[M]- 648.26235 260.7
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

patents stripe