CID 3013771

9h-fluoren-9-ylmethyl n-[(5s)-5-[isobutyl(p-tolylsulfonyl)amino]-5-(tetrazol-1-yl)pentyl]carbamate

Structural Information

Molecular Formula
C32H38N6O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)N5C=NN=N5
InChI
InChI=1S/C32H38N6O4S/c1-23(2)20-38(43(40,41)25-17-15-24(3)16-18-25)31(37-22-34-35-36-37)14-8-9-19-33-32(39)42-21-30-28-12-6-4-10-26(28)27-11-5-7-13-29(27)30/h4-7,10-13,15-18,22-23,30-31H,8-9,14,19-21H2,1-3H3,(H,33,39)/t31-/m0/s1
InChIKey
QFUOJENTQQQLLF-HKBQPEDESA-N
Compound name
9H-fluoren-9-ylmethyl N-[(5S)-5-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-5-(tetrazol-1-yl)pentyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

602.2675 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.27478 242.2
[M+Na]+ 625.25672 244.3
[M-H]- 601.26022 249.7
[M+NH4]+ 620.30132 244.6
[M+K]+ 641.23066 240.3
[M+H-H2O]+ 585.26476 232.0
[M+HCOO]- 647.26570 252.0
[M+CH3COO]- 661.28135 263.2
[M+Na-2H]- 623.24217 241.0
[M]+ 602.26695 250.3
[M]- 602.26805 250.3
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.