CID 5275898

Hmb-leu-n(ph)-n(ch2-ch2-oh)-rpro-boc

Structural Information

Molecular Formula
C32H44N4O7
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CC(C)C)C(=O)N(C2=CC=CC=C2)N(CCO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C32H44N4O7/c1-21(2)20-25(33-28(39)24-14-10-16-27(38)22(24)3)29(40)36(23-12-8-7-9-13-23)35(18-19-37)30(41)26-15-11-17-34(26)31(42)43-32(4,5)6/h7-10,12-14,16,21,25-26,37-38H,11,15,17-20H2,1-6H3,(H,33,39)/t25-,26-/m0/s1
InChIKey
TXIUVDFNOINODT-UIOOFZCWSA-N
Compound name
tert-butyl (2S)-2-[2-hydroxyethyl-(N-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylpentanoyl]anilino)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

596.321 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.32828 241.0
[M+Na]+ 619.31022 236.6
[M-H]- 595.31372 247.8
[M+NH4]+ 614.35482 242.0
[M+K]+ 635.28416 238.8
[M+H-H2O]+ 579.31826 231.5
[M+HCOO]- 641.31920 253.0
[M+CH3COO]- 655.33485 267.9
[M+Na-2H]- 617.29567 232.6
[M]+ 596.32045 242.6
[M]- 596.32155 242.6
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.