CID 501751

Boc-(2s, 3s)-ahpba-pro-nh-ch2-c6h11

Structural Information

Molecular Formula
C27H41N3O5
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](C(=O)N2CCC[C@H]2C(=O)NCC3CCCCC3)O
InChI
InChI=1S/C27H41N3O5/c1-27(2,3)35-26(34)29-21(17-19-11-6-4-7-12-19)23(31)25(33)30-16-10-15-22(30)24(32)28-18-20-13-8-5-9-14-20/h4,6-7,11-12,20-23,31H,5,8-10,13-18H2,1-3H3,(H,28,32)(H,29,34)/t21-,22-,23-/m0/s1
InChIKey
SQEAZURFRCOTFQ-VABKMULXSA-N
Compound name
tert-butyl N-[(2S,3S)-4-[(2S)-2-(cyclohexylmethylcarbamoyl)pyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

487.30463 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.31191 217.8
[M+Na]+ 510.29385 212.6
[M-H]- 486.29735 221.8
[M+NH4]+ 505.33845 222.6
[M+K]+ 526.26779 211.2
[M+H-H2O]+ 470.30189 208.5
[M+HCOO]- 532.30283 227.0
[M+CH3COO]- 546.31848 239.6
[M+Na-2H]- 508.27930 211.1
[M]+ 487.30408 211.4
[M]- 487.30518 211.4
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.