CID 49776607

Schembl12503911

Structural Information

Molecular Formula
C43H55ClN6O7
SMILES
CCC[C@@H](C(=O)C(=O)NCCC1C2=CC=CC=C2NC1=O)NC(=O)[C@@H]3C[C@]4(CC(=NO4)C5=CC(=CC=C5)Cl)CN3C(=O)[C@H](C(C)(C)C)NC(=O)CC6CCCCC6
InChI
InChI=1S/C43H55ClN6O7/c1-5-12-32(36(52)40(55)45-20-19-30-29-17-9-10-18-31(29)46-38(30)53)47-39(54)34-24-43(23-33(49-57-43)27-15-11-16-28(44)22-27)25-50(34)41(56)37(42(2,3)4)48-35(51)21-26-13-7-6-8-14-26/h9-11,15-18,22,26,30,32,34,37H,5-8,12-14,19-21,23-25H2,1-4H3,(H,45,55)(H,46,53)(H,47,54)(H,48,51)/t30?,32-,34-,37+,43+/m0/s1
InChIKey
LYFOSPIINZVMSU-WCZJRIHVSA-N
Compound name
(5S,8S)-3-(3-chlorophenyl)-7-[(2S)-2-[(2-cyclohexylacetyl)amino]-3,3-dimethylbutanoyl]-N-[(3S)-1,2-dioxo-1-[2-(2-oxo-1,3-dihydroindol-3-yl)ethylamino]hexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

802.3821 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.38938 250.1
[M+Na]+ 825.37132 254.9
[M-H]- 801.37482 251.2
[M+NH4]+ 820.41592 253.2
[M+K]+ 841.34526 253.6
[M+H-H2O]+ 785.37936 229.7
[M+HCOO]- 847.38030 254.3
[M+CH3COO]- 861.39595 297.5
[M+Na-2H]- 823.35677 264.5
[M]+ 802.38155 277.4
[M]- 802.38265 277.4
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