CID 491692

Schembl6754902

Structural Information

Molecular Formula
C41H44N8O7
SMILES
CC(C)N(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)N)NC(=O)C2=NC3=CC=CC=C3C=C2)O)NC(=O)C4=CC=CC=C4NC(=O)OCC5=CC=CC=N5
InChI
InChI=1S/C41H44N8O7/c1-26(2)49(48-38(52)30-16-7-9-18-32(30)47-41(55)56-25-29-15-10-11-21-43-29)24-36(50)34(22-27-12-4-3-5-13-27)45-40(54)35(23-37(42)51)46-39(53)33-20-19-28-14-6-8-17-31(28)44-33/h3-21,26,34-36,50H,22-25H2,1-2H3,(H2,42,51)(H,45,54)(H,46,53)(H,47,55)(H,48,52)/t34-,35-,36+/m0/s1
InChIKey
ITXXVCJPRFJCRC-QGBCWPEESA-N
Compound name
pyridin-2-ylmethyl N-[2-[[[(2R,3S)-3-[[(2S)-4-amino-4-oxo-2-(quinoline-2-carbonylamino)butanoyl]amino]-2-hydroxy-4-phenylbutyl]-propan-2-ylamino]carbamoyl]phenyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

760.3333 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 761.34058 263.3
[M+Na]+ 783.32252 267.7
[M-H]- 759.32602 265.3
[M+NH4]+ 778.36712 267.2
[M+K]+ 799.29646 258.5
[M+H-H2O]+ 743.33056 239.5
[M+HCOO]- 805.33150 267.9
[M+CH3COO]- 819.34715 303.6
[M+Na-2H]- 781.30797 292.8
[M]+ 760.33275 310.1
[M]- 760.33385 310.1
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