CID 9963010

(2s)-6-[[2-[[3-[[2-[[(5s)-5-carboxy-5-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoic acid

Structural Information

Molecular Formula
C42H46F6N6O12
SMILES
C1=CC(=CC(=C1)C(=O)NCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC2=CC=C(C=C2)C(F)(F)F)C(=O)NCC(=O)NCCCC[C@@H](C(=O)O)NC(=O)OCC3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C42H46F6N6O12/c43-41(44,45)29-14-10-25(11-15-29)23-65-39(63)53-31(37(59)60)8-1-3-18-49-33(55)21-51-35(57)27-6-5-7-28(20-27)36(58)52-22-34(56)50-19-4-2-9-32(38(61)62)54-40(64)66-24-26-12-16-30(17-13-26)42(46,47)48/h5-7,10-17,20,31-32H,1-4,8-9,18-19,21-24H2,(H,49,55)(H,50,56)(H,51,57)(H,52,58)(H,53,63)(H,54,64)(H,59,60)(H,61,62)/t31-,32-/m0/s1
InChIKey
QRURLAHCTNYZLV-ACHIHNKUSA-N
Compound name
(2S)-6-[[2-[[3-[[2-[[(5S)-5-carboxy-5-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]pentyl]amino]-2-oxoethyl]carbamoyl]benzoyl]amino]acetyl]amino]-2-[[4-(trifluoromethyl)phenyl]methoxycarbonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

940.3078 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.31508 294.1
[M+Na]+ 963.29702 296.1
[M-H]- 939.30052 299.1
[M+NH4]+ 958.34162 297.1
[M+K]+ 979.27096 286.6
[M+H-H2O]+ 923.30506 270.9
[M+HCOO]- 985.30600 297.3
[M+CH3COO]- 999.32165 324.3
[M+Na-2H]- 961.28247 328.3
[M]+ 940.30725 328.4
[M]- 940.30835 328.4
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