CID 129661887

S 16474

Structural Information

Molecular Formula
C44H48N6O8
SMILES
CN(CC1=CC=CC=C1)[C@@H](CC2=CC=CC=C2)C(=O)NC(=O)[C@@H](CC3=CN(C4=CC=CC=C43)C(=O)CCC(=O)O)NC(=O)C[C@H]5C(=O)N6[C@@H](C7CCC6CC7)C(=O)N5
InChI
InChI=1S/C44H48N6O8/c1-48(25-28-12-6-3-7-13-28)36(22-27-10-4-2-5-11-27)42(56)47-41(55)33(23-30-26-49(38(52)20-21-39(53)54)35-15-9-8-14-32(30)35)45-37(51)24-34-44(58)50-31-18-16-29(17-19-31)40(50)43(57)46-34/h2-15,26,29,31,33-34,36,40H,16-25H2,1H3,(H,45,51)(H,46,57)(H,53,54)(H,47,55,56)/t29?,31?,33-,34+,36+,40+/m1/s1
InChIKey
MWAKZWOPSMZJJO-LKOIWFDISA-N
Compound name
4-[3-[(2R)-3-[[(2S)-2-[benzyl(methyl)amino]-3-phenylpropanoyl]amino]-2-[[2-[(4S,7S)-3,6-dioxo-2,5-diazatricyclo[6.2.2.02,7]dodecan-4-yl]acetyl]amino]-3-oxopropyl]indol-1-yl]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

788.35333 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 789.36061 251.4
[M+Na]+ 811.34255 254.0
[M-H]- 787.34605 249.4
[M+NH4]+ 806.38715 253.5
[M+K]+ 827.31649 248.8
[M+H-H2O]+ 771.35059 232.6
[M+HCOO]- 833.35153 254.8
[M+CH3COO]- 847.36718 258.1
[M+Na-2H]- 809.32800 267.8
[M]+ 788.35278 284.9
[M]- 788.35388 284.9
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.