CID 461268

Sb-205700

Structural Information

Molecular Formula
C30H43N5O5
SMILES
CC(C)[C@@H](C(=O)N=C(N)N)NC(=O)[C@H](CC1=CC=CC=C1)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C30H43N5O5/c1-19(2)25(27(38)35-28(31)32)34-26(37)22(16-20-12-8-6-9-13-20)18-24(36)23(17-21-14-10-7-11-15-21)33-29(39)40-30(3,4)5/h6-15,19,22-25,36H,16-18H2,1-5H3,(H,33,39)(H,34,37)(H4,31,32,35,38)/t22-,23+,24+,25+/m1/s1
InChIKey
MABMCWYNMFIKLY-ROHNOIKCSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-benzyl-6-[[(2S)-1-(diaminomethylideneamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

553.3264 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.333676 237.0
[M+Na]+ 576.315618 230.9
[M-H]- 552.319124 240.0
[M+NH4]+ 571.360223 238.0
[M+K]+ 592.289558 232.4
[M+H-H2O]+ 536.323660 226.8
[M+HCOO]- 598.324601 251.2
[M+CH3COO]- 612.340251 266.0
[M+Na-2H]- 574.301066 229.2
[M]+ 553.32585142 234.0
[M]- 553.32694858 234.0
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

No patent data available for this compound.