CID 3010365

Schembl8261268

Structural Information

Molecular Formula
C42H58N4O7
SMILES
CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(C)C)NC(=O)CCNC(=O)OC(C)(C)C)O
InChI
InChI=1S/C42H58N4O7/c1-28(2)23-35(45-37(48)21-22-43-41(51)53-42(5,6)7)40(50)46-34(25-32-19-12-9-13-20-32)36(47)26-33(24-31-17-10-8-11-18-31)44-38(49)27-52-39-29(3)15-14-16-30(39)4/h8-20,28,33-36,47H,21-27H2,1-7H3,(H,43,51)(H,44,49)(H,45,48)(H,46,50)/t33-,34-,35-,36-/m0/s1
InChIKey
NIGMMVIMHIUFKZ-ZYADHFCISA-N
Compound name
tert-butyl N-[3-[[(2S)-1-[[(2S,3S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-oxopropyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

730.43054 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 731.43782 278.2
[M+Na]+ 753.41976 268.8
[M-H]- 729.42326 282.4
[M+NH4]+ 748.46436 254.4
[M+K]+ 769.39370 270.4
[M+H-H2O]+ 713.42780 266.1
[M+HCOO]- 775.42874 239.9
[M+CH3COO]- 789.44439 295.2
[M+Na-2H]- 751.40521 268.5
[M]+ 730.42999 280.7
[M]- 730.43109 280.7
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