CID 469665

Cgp-75355

Structural Information

Molecular Formula
C39H53N5O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C39H53N5O7/c1-38(2,3)32(41-36(48)50-7)34(46)40-30(23-26-15-11-9-12-16-26)31(45)25-44(43-35(47)33(39(4,5)6)42-37(49)51-8)24-27-19-21-29(22-20-27)28-17-13-10-14-18-28/h9-22,30-33,45H,23-25H2,1-8H3,(H,40,46)(H,41,48)(H,42,49)(H,43,47)/t30-,31-,32+,33+/m0/s1
InChIKey
UZZKRELETVORAI-UYEZAFAQSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[(4-phenylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1144
References

0
Patents

703.3945 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.40178 264.6
[M+Na]+ 726.38372 255.8
[M-H]- 702.38722 270.7
[M+NH4]+ 721.42832 259.5
[M+K]+ 742.35766 259.8
[M+H-H2O]+ 686.39176 253.2
[M+HCOO]- 748.39270 276.8
[M+CH3COO]- 762.40835 292.0
[M+Na-2H]- 724.36917 260.2
[M]+ 703.39395 266.3
[M]- 703.39505 266.3
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