CID 473889

Boc-phe-his-lva-mba

Structural Information

Molecular Formula
C37H60N6O6
SMILES
CC[C@@H](C)CNC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)C(C)C
InChI
InChI=1S/C37H60N6O6/c1-10-25(6)20-39-33(45)28(24(4)5)19-32(44)29(16-23(2)3)41-35(47)31(18-27-21-38-22-40-27)42-34(46)30(17-26-14-12-11-13-15-26)43-36(48)49-37(7,8)9/h11-15,21-25,28-32,44H,10,16-20H2,1-9H3,(H,38,40)(H,39,45)(H,41,47)(H,42,46)(H,43,48)/t25-,28+,29+,30+,31+,32+/m1/s1
InChIKey
AJIDNYVKSQSBNQ-CTOXKOILSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,5S,7S)-5-hydroxy-2,8-dimethyl-7-[[(2R)-2-methylbutyl]carbamoyl]nonan-4-yl]amino]-3-(1H-imidazol-5-yl)-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

684.45746 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 685.46474 237.9
[M+Na]+ 707.44668 258.0
[M-H]- 683.45018 251.7
[M+NH4]+ 702.49128 252.6
[M+K]+ 723.42062 251.9
[M+H-H2O]+ 667.45472 256.6
[M+HCOO]- 729.45566 222.4
[M+CH3COO]- 743.47131 285.1
[M+Na-2H]- 705.43213 279.1
[M]+ 684.45691 231.7
[M]- 684.45801 231.7
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.