CID 491687

Cis-1,6,3-t-butoxycarbonyl-4-[(2rs, 3s)-2-hydroxy-3-(n-quinaldyl-l-glutaminyl)amino-4-phenylbutyl]-3,4-diaza-bicyclo-[4.4.0]decane

Structural Information

Molecular Formula
C38H50N6O6
SMILES
CC(C)(C)OC(=O)N1CC2CCCCC2CN1CC([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)N)NC(=O)C4=NC5=CC=CC=C5C=C4)O
InChI
InChI=1S/C38H50N6O6/c1-38(2,3)50-37(49)44-23-28-15-8-7-14-27(28)22-43(44)24-33(45)32(21-25-11-5-4-6-12-25)42-36(48)31(19-20-34(39)46)41-35(47)30-18-17-26-13-9-10-16-29(26)40-30/h4-6,9-13,16-18,27-28,31-33,45H,7-8,14-15,19-24H2,1-3H3,(H2,39,46)(H,41,47)(H,42,48)/t27?,28?,31-,32-,33?/m0/s1
InChIKey
JHVXFEVGLNZRQS-KKRVZROCSA-N
Compound name
tert-butyl 3-[(3S)-3-[[(2S)-5-amino-5-oxo-2-(quinoline-2-carbonylamino)pentanoyl]amino]-2-hydroxy-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

686.3792 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 687.38648 250.9
[M+Na]+ 709.36842 242.7
[M-H]- 685.37192 252.0
[M+NH4]+ 704.41302 243.4
[M+K]+ 725.34236 241.6
[M+H-H2O]+ 669.37646 238.8
[M+HCOO]- 731.37740 250.7
[M+CH3COO]- 745.39305 283.3
[M+Na-2H]- 707.35387 247.5
[M]+ 686.37865 244.6
[M]- 686.37975 244.6
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.