CID 123604

Hb3890

Structural Information

Molecular Formula
C30H53N5O8
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)[C@]1(CO1)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)C
InChI
InChI=1S/C30H53N5O8/c1-11-17(5)23(33-29(42)25(18(6)12-2)35(10)20(8)37)27(40)34-24(19(7)36)28(41)32-21(13-16(3)4)26(39)31-14-22(38)30(9)15-43-30/h16-19,21,23-25,36H,11-15H2,1-10H3,(H,31,39)(H,32,41)(H,33,42)(H,34,40)/t17-,18-,19+,21-,23-,24-,25-,30+/m0/s1
InChIKey
IODAWNKEPAAFFR-BWEKBLAESA-N
Compound name
(2S,3S)-2-[[(2S,3S)-2-[acetyl(methyl)amino]-3-methylpentanoyl]amino]-N-[(2S,3R)-3-hydroxy-1-[[(2S)-4-methyl-1-[[2-[(2R)-2-methyloxiran-2-yl]-2-oxoethyl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

611.3894 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.39668 225.3
[M+Na]+ 634.37862 244.9
[M-H]- 610.38212 244.8
[M+NH4]+ 629.42322 246.8
[M+K]+ 650.35256 243.4
[M+H-H2O]+ 594.38666 232.7
[M+HCOO]- 656.38760 204.8
[M+CH3COO]- 670.40325 281.0
[M+Na-2H]- 632.36407 224.1
[M]+ 611.38885 225.3
[M]- 611.38995 225.3
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

No patent data available for this compound.