CID 11456741

Schembl3046382

Structural Information

Molecular Formula
C40H48N4O7
SMILES
CC(C)(C)[C@@H](C(=O)NC1CCCC1)NC(=O)[C@@H]2C[C@@H](C[C@H]2C(=O)N[C@@]3(C[C@H]3C=C)C(=O)O)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6
InChI
InChI=1S/C40H48N4O7/c1-6-24-22-40(24,38(48)49)44-36(46)30-19-27(18-29(30)35(45)43-34(39(2,3)4)37(47)41-25-14-10-11-15-25)51-33-21-31(23-12-8-7-9-13-23)42-32-20-26(50-5)16-17-28(32)33/h6-9,12-13,16-17,20-21,24-25,27,29-30,34H,1,10-11,14-15,18-19,22H2,2-5H3,(H,41,47)(H,43,45)(H,44,46)(H,48,49)/t24-,27+,29-,30-,34-,40-/m1/s1
InChIKey
UTRZYSAUPXLAPB-XFPQKZPQSA-N
Compound name
(1R,2S)-1-[[(1R,2R,4S)-2-[[(2S)-1-(cyclopentylamino)-3,3-dimethyl-1-oxobutan-2-yl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxycyclopentanecarbonyl]amino]-2-ethenylcyclopropane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

12
Patents

696.3523 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.35958 242.9
[M+Na]+ 719.34152 240.2
[M-H]- 695.34502 254.5
[M+NH4]+ 714.38612 239.4
[M+K]+ 735.31546 238.0
[M+H-H2O]+ 679.34956 237.8
[M+HCOO]- 741.35050 252.4
[M+CH3COO]- 755.36615 282.5
[M+Na-2H]- 717.32697 237.0
[M]+ 696.35175 244.5
[M]- 696.35285 244.5
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