CID 6479864

Boc-e(tbu)-v-l-f-vq-ome

Structural Information

Molecular Formula
C42H66N6O11
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)/C=C/[C@H](CCC(=O)N)NC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CCC(=O)OC(C)(C)C)NOC
InChI
InChI=1S/C42H66N6O11/c1-25(2)23-31(46-39(55)35(26(3)4)47-37(53)29(48-57-11)19-22-34(51)58-41(5,6)7)38(54)45-30(24-27-15-13-12-14-16-27)36(52)32(49)20-17-28(18-21-33(43)50)44-40(56)59-42(8,9)10/h12-17,20,25-26,28-31,35,48H,18-19,21-24H2,1-11H3,(H2,43,50)(H,44,56)(H,45,54)(H,46,55)(H,47,53)/b20-17+/t28-,29-,30+,31+,35+/m1/s1
InChIKey
HATZSMCCLOJRBV-GMTUILKPSA-N
Compound name
tert-butyl (4R)-5-[[(2S)-1-[[(2S)-1-[[(E,2S,7S)-10-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4,10-trioxo-1-phenyldec-5-en-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-(methoxyamino)-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

830.47894 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.48622 266.8
[M+Na]+ 853.46816 265.9
[M-H]- 829.47166 273.5
[M+NH4]+ 848.51276 269.8
[M+K]+ 869.44210 256.5
[M+H-H2O]+ 813.47620 245.0
[M+HCOO]- 875.47714 270.6
[M+CH3COO]- 889.49279 316.7
[M+Na-2H]- 851.45361 305.7
[M]+ 830.47839 305.4
[M]- 830.47949 305.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.