CID 10908388

Chembl273916

Structural Information

Molecular Formula
C31H52N4O8S
SMILES
C[C@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CS(=O)(=O)C)NC(=O)OC(C)(C)C)O)C(=O)N[C@@H](C(C)C)C(=O)NCC1=CC=CC=C1
InChI
InChI=1S/C31H52N4O8S/c1-19(2)15-23(33-28(38)24(18-44(9,41)42)34-30(40)43-31(6,7)8)25(36)16-21(5)27(37)35-26(20(3)4)29(39)32-17-22-13-11-10-12-14-22/h10-14,19-21,23-26,36H,15-18H2,1-9H3,(H,32,39)(H,33,38)(H,34,40)(H,35,37)/t21-,23+,24+,25+,26+/m1/s1
InChIKey
XLXYOWSUVOIWNA-KAPZOZIZSA-N
Compound name
tert-butyl N-[(2R)-1-[[(4S,5S,7R)-8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]amino]-3-methylsulfonyl-1-oxopropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

640.3506 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.35788 230.7
[M+Na]+ 663.33982 244.1
[M-H]- 639.34332 245.3
[M+NH4]+ 658.38442 246.6
[M+K]+ 679.31376 242.5
[M+H-H2O]+ 623.34786 230.4
[M+HCOO]- 685.34880 217.3
[M+CH3COO]- 699.36445 275.3
[M+Na-2H]- 661.32527 223.4
[M]+ 640.35005 227.3
[M]- 640.35115 227.3
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