CID 383837

Nsc672453

Structural Information

Molecular Formula
C37H42N4O7
SMILES
CC(C)(C)OC(=O)NCCCCC(C(=O)O)NC(=O)C(CC1=CNC2=CC=CC=C21)NC(=O)OCC3C4=CC=CC=C4C5=CC=CC=C35
InChI
InChI=1S/C37H42N4O7/c1-37(2,3)48-35(45)38-19-11-10-18-31(34(43)44)40-33(42)32(20-23-21-39-30-17-9-8-12-24(23)30)41-36(46)47-22-29-27-15-6-4-13-25(27)26-14-5-7-16-28(26)29/h4-9,12-17,21,29,31-32,39H,10-11,18-20,22H2,1-3H3,(H,38,45)(H,40,42)(H,41,46)(H,43,44)
InChIKey
XVPMCOPXSGWHBE-UHFFFAOYSA-N
Compound name
2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1H-indol-3-yl)propanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.30536 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.31264 251.5
[M+Na]+ 677.29458 247.9
[M-H]- 653.29808 255.7
[M+NH4]+ 672.33918 253.2
[M+K]+ 693.26852 246.8
[M+H-H2O]+ 637.30262 243.3
[M+HCOO]- 699.30356 262.6
[M+CH3COO]- 713.31921 272.6
[M+Na-2H]- 675.28003 249.5
[M]+ 654.30481 255.8
[M]- 654.30591 255.8
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.