CID 501754

Boc-asn-(2s, 3s)-ahpba-pro-ile-nh-ibu

Structural Information

Molecular Formula
C34H54N6O8
SMILES
CC[C@@H](C)[C@@H](C(=O)NCC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)N)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H54N6O8/c1-8-21(4)27(31(45)36-19-20(2)3)39-30(44)25-15-12-16-40(25)32(46)28(42)23(17-22-13-10-9-11-14-22)37-29(43)24(18-26(35)41)38-33(47)48-34(5,6)7/h9-11,13-14,20-21,23-25,27-28,42H,8,12,15-19H2,1-7H3,(H2,35,41)(H,36,45)(H,37,43)(H,38,47)(H,39,44)/t21-,23+,24+,25+,27+,28+/m1/s1
InChIKey
RULLBVWEMAWMLL-WPOXTWMDSA-N
Compound name
tert-butyl N-[(2S)-4-amino-1-[[(2S,3S)-3-hydroxy-4-[(2S)-2-[[(2S,3R)-3-methyl-1-(2-methylpropylamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-1-phenylbutan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.4003 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.40758 250.1
[M+Na]+ 697.38952 251.1
[M-H]- 673.39302 253.5
[M+NH4]+ 692.43412 246.3
[M+K]+ 713.36346 246.3
[M+H-H2O]+ 657.39756 228.3
[M+HCOO]- 719.39850 216.2
[M+CH3COO]- 733.41415 286.6
[M+Na-2H]- 695.37497 279.5
[M]+ 674.39975 285.6
[M]- 674.40085 285.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.