CID 5275892

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

Structural Information

Molecular Formula
C30H40N4O7S
SMILES
CC1=C(C=CC=C1O)C(=O)N[C@@H](CCSC)C(=O)N(C2=CC=CC=C2)N(CO)C(=O)[C@@H]3CCCN3C(=O)OC(C)(C)C
InChI
InChI=1S/C30H40N4O7S/c1-20-22(13-9-15-25(20)36)26(37)31-23(16-18-42-5)27(38)34(21-11-7-6-8-12-21)33(19-35)28(39)24-14-10-17-32(24)29(40)41-30(2,3)4/h6-9,11-13,15,23-24,35-36H,10,14,16-19H2,1-5H3,(H,31,37)/t23-,24-/m0/s1
InChIKey
APTNQPBBXMTIFC-ZEQRLZLVSA-N
Compound name
tert-butyl (2S)-2-[hydroxymethyl-(N-[(2S)-2-[(3-hydroxy-2-methylbenzoyl)amino]-4-methylsulfanylbutanoyl]anilino)carbamoyl]pyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

600.2618 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 601.26908 241.4
[M+Na]+ 623.25102 237.7
[M-H]- 599.25452 247.9
[M+NH4]+ 618.29562 242.8
[M+K]+ 639.22496 238.4
[M+H-H2O]+ 583.25906 232.3
[M+HCOO]- 645.26000 250.0
[M+CH3COO]- 659.27565 264.4
[M+Na-2H]- 621.23647 234.9
[M]+ 600.26125 245.3
[M]- 600.26235 245.3
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.