CID 15953941

Sch6

Structural Information

Molecular Formula
C39H58N6O8
SMILES
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)NC(CCC3CC3)C(=O)C(=O)NCC(=O)N[C@@H](C4=CC=CC=C4)C(=O)N(C)C)C
InChI
InChI=1S/C39H58N6O8/c1-37(2,3)31(43-36(52)53-38(4,5)6)35(51)45-21-24-27(39(24,7)8)29(45)32(48)41-25(19-18-22-16-17-22)30(47)33(49)40-20-26(46)42-28(34(50)44(9)10)23-14-12-11-13-15-23/h11-15,22,24-25,27-29,31H,16-21H2,1-10H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t24-,25?,27-,28-,29-,31+/m0/s1
InChIKey
SUUCIMWBYOCRAF-CKIMHWPASA-N
Compound name
tert-butyl N-[(2S)-1-[(1R,2S,5S)-2-[[5-cyclopropyl-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxopentan-3-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

66
Patents

738.43164 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 739.43892 234.4
[M+Na]+ 761.42086 241.8
[M-H]- 737.42436 239.3
[M+NH4]+ 756.46546 238.9
[M+K]+ 777.39480 232.0
[M+H-H2O]+ 721.42890 213.4
[M+HCOO]- 783.42984 240.5
[M+CH3COO]- 797.44549 293.4
[M+Na-2H]- 759.40631 263.1
[M]+ 738.43109 264.5
[M]- 738.43219 264.5
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