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

25
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

patents stripe