CID 49776215

Schembl12405292

Structural Information

Molecular Formula
C39H44ClN7O8
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@]3(CC(=NO3)C4=CC(=CC=C4)Cl)CN2C(=O)[C@H](C(C)(C)C)NC(=O)NC5=CC=C(C=C5)N6C(=O)C=CC6=O
InChI
InChI=1S/C39H44ClN7O8/c1-5-7-27(32(50)35(52)41-24-10-11-24)43-34(51)29-20-39(19-28(45-55-39)22-8-6-9-23(40)18-22)21-46(29)36(53)33(38(2,3)4)44-37(54)42-25-12-14-26(15-13-25)47-30(48)16-17-31(47)49/h6,8-9,12-18,24,27,29,33H,5,7,10-11,19-21H2,1-4H3,(H,41,52)(H,43,51)(H2,42,44,54)/t27-,29-,33+,39+/m0/s1
InChIKey
KPGNISJSFLILIQ-NEKGDIQLSA-N
Compound name
(5S,8S)-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-7-[(2S)-2-[[4-(2,5-dioxopyrrol-1-yl)phenyl]carbamoylamino]-3,3-dimethylbutanoyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

773.294 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.30128 230.9
[M+Na]+ 796.28322 238.6
[M-H]- 772.28672 233.7
[M+NH4]+ 791.32782 235.2
[M+K]+ 812.25716 235.2
[M+H-H2O]+ 756.29126 209.3
[M+HCOO]- 818.29220 236.6
[M+CH3COO]- 832.30785 293.8
[M+Na-2H]- 794.26867 248.6
[M]+ 773.29345 259.9
[M]- 773.29455 259.9
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

patents stripe