CID 5480912

Boc-phe-his-leu-[ch(oh)ch(oh)]-val-mba

Structural Information

Molecular Formula
C38H60N6O8
SMILES
CC(C)CCNC(=O)[C@@H]([C@H]([C@@H](C(=O)[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)O)C(C)C
InChI
InChI=1S/C38H60N6O8/c1-22(2)15-16-40-36(50)30(24(5)6)32(46)33(47)31(45)27(17-23(3)4)42-35(49)29(19-26-20-39-21-41-26)43-34(48)28(18-25-13-11-10-12-14-25)44-37(51)52-38(7,8)9/h10-14,20-24,27-30,32-33,46-47H,15-19H2,1-9H3,(H,39,41)(H,40,50)(H,42,49)(H,43,48)(H,44,51)/t27-,28-,29-,30+,32+,33+/m0/s1
InChIKey
PYJGCSFTQURUGP-IEVWKJJESA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-[[(4S,6S,7R,8R)-6,7-dihydroxy-2,9-dimethyl-8-(3-methylbutylcarbamoyl)-5-oxodecan-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

1
References

0
Patents

728.44727 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.45455 256.9
[M+Na]+ 751.43649 258.5
[M-H]- 727.43999 260.8
[M+NH4]+ 746.48109 260.0
[M+K]+ 767.41043 250.5
[M+H-H2O]+ 711.44453 233.9
[M+HCOO]- 773.44547 260.8
[M+CH3COO]- 787.46112 290.9
[M+Na-2H]- 749.42194 283.6
[M]+ 728.44672 296.5
[M]- 728.44782 296.5
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.