CID 6479859

Boc-v-l-f-vq-ome

Structural Information

Molecular Formula
C33H51N5O8
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)NOC
InChI
InChI=1S/C33H51N5O8/c1-20(2)18-25(37-31(43)28(21(3)4)38-45-8)30(42)36-24(19-22-12-10-9-11-13-22)29(41)26(39)16-14-23(15-17-27(34)40)35-32(44)46-33(5,6)7/h9-14,16,20-21,23-25,28,38H,15,17-19H2,1-8H3,(H2,34,40)(H,35,44)(H,36,42)(H,37,43)/b16-14+/t23-,24+,25+,28+/m1/s1
InChIKey
UIAXZJFQTUMVLK-IJUWYPBSSA-N
Compound name
tert-butyl N-[(E,4S,9S)-1-amino-9-[[(2S)-2-[[(2S)-2-(methoxyamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1,7,8-trioxo-10-phenyldec-5-en-4-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

645.3738 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.38108 227.1
[M+Na]+ 668.36302 245.4
[M-H]- 644.36652 246.2
[M+NH4]+ 663.40762 244.8
[M+K]+ 684.33696 241.0
[M+H-H2O]+ 628.37106 229.3
[M+HCOO]- 690.37200 211.1
[M+CH3COO]- 704.38765 284.5
[M+Na-2H]- 666.34847 222.2
[M]+ 645.37325 219.4
[M]- 645.37435 219.4
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.