CID 501716

Boc-phe-ser-(2r, 3s)-ahpba-nh-ch2-c6h11

Structural Information

Molecular Formula
C34H48N4O7
SMILES
CC(C)(C)OC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C(=O)NCC3CCCCC3)O
InChI
InChI=1S/C34H48N4O7/c1-34(2,3)45-33(44)38-27(20-24-15-9-5-10-16-24)30(41)37-28(22-39)31(42)36-26(19-23-13-7-4-8-14-23)29(40)32(43)35-21-25-17-11-6-12-18-25/h4-5,7-10,13-16,25-29,39-40H,6,11-12,17-22H2,1-3H3,(H,35,43)(H,36,42)(H,37,41)(H,38,44)/t26-,27-,28-,29+/m0/s1
InChIKey
ZBCBVKPUMCXIMY-XFTNXAEASA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(2S,3R)-4-(cyclohexylmethylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

624.3523 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.35958 243.0
[M+Na]+ 647.34152 232.8
[M-H]- 623.34502 245.4
[M+NH4]+ 642.38612 239.4
[M+K]+ 663.31546 234.1
[M+H-H2O]+ 607.34956 232.5
[M+HCOO]- 669.35050 251.5
[M+CH3COO]- 683.36615 269.9
[M+Na-2H]- 645.32697 236.7
[M]+ 624.35175 237.2
[M]- 624.35285 237.2
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.