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]+ 554.33368 237.0
[M+Na]+ 576.31562 230.9
[M-H]- 552.31912 240.0
[M+NH4]+ 571.36022 238.0
[M+K]+ 592.28956 232.4
[M+H-H2O]+ 536.32366 226.8
[M+HCOO]- 598.32460 251.2
[M+CH3COO]- 612.34025 266.0
[M+Na-2H]- 574.30107 229.2
[M]+ 553.32585 234.0
[M]- 553.32695 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.