CID 122119

Pd-135158

Structural Information

Molecular Formula
C35H46N4O6
SMILES
C[C@]12CC[C@H](C1(C)C)CC2OC(=O)N[C@](C)(CC3CNC4=CC=CC=C34)C(=O)NC[C@@H](C5=CC=CC=C5)NC(=O)CCC(=O)O
InChI
InChI=1S/C35H46N4O6/c1-33(2)24-16-17-34(33,3)28(18-24)45-32(44)39-35(4,19-23-20-36-26-13-9-8-12-25(23)26)31(43)37-21-27(22-10-6-5-7-11-22)38-29(40)14-15-30(41)42/h5-13,23-24,27-28,36H,14-21H2,1-4H3,(H,37,43)(H,38,40)(H,39,44)(H,41,42)/t23?,24-,27-,28?,34+,35+/m0/s1
InChIKey
VVGZQXYPBDZOLL-KROHXGCPSA-N
Compound name
4-[[(1R)-2-[[(2R)-3-(2,3-dihydro-1H-indol-3-yl)-2-methyl-2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxycarbonylamino]propanoyl]amino]-1-phenylethyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

52
References

1
Patents

618.34174 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.34902 242.6
[M+Na]+ 641.33096 238.9
[M-H]- 617.33446 247.0
[M+NH4]+ 636.37556 251.2
[M+K]+ 657.30490 237.1
[M+H-H2O]+ 601.33900 237.7
[M+HCOO]- 663.33994 250.7
[M+CH3COO]- 677.35559 265.1
[M+Na-2H]- 639.31641 239.0
[M]+ 618.34119 241.8
[M]- 618.34229 241.8
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.