CID 5275895

Hmb-met-n(bzl)-n(ch2-ch2-oh)-rpro-boc

Structural Information

Molecular Formula
C32H44N4O7S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CCSC)C(=O)N(CC2=CC=CC=C2)N(CCO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C32H44N4O7S/c1-22-24(13-9-15-27(22)38)28(39)33-25(16-20-44-5)29(40)36(21-23-11-7-6-8-12-23)35(18-19-37)30(41)26-14-10-17-34(26)31(42)43-32(2,3)4/h6-9,11-13,15,25-26,37-38H,10,14,16-21H2,1-5H3,(H,33,39)/t25-,26-/m0/s1
InChIKey
ZOIQPQWWWXJZIY-UIOOFZCWSA-N
Compound name
tert-butyl (2S)-2-[[benzyl-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]amino]-(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

628.2931 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.30038 249.4
[M+Na]+ 651.28232 244.7
[M-H]- 627.28582 255.5
[M+NH4]+ 646.32692 249.6
[M+K]+ 667.25626 245.2
[M+H-H2O]+ 611.29036 240.0
[M+HCOO]- 673.29130 257.3
[M+CH3COO]- 687.30695 269.8
[M+Na-2H]- 649.26777 242.1
[M]+ 628.29255 253.9
[M]- 628.29365 253.9
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.