CID 6479861

Cbz-v-l-f-vq-ome

Structural Information

Molecular Formula
C36H49N5O8
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)OCC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NOC
InChI
InChI=1S/C36H49N5O8/c1-23(2)20-29(40-35(46)32(24(3)4)41-48-5)34(45)39-28(21-25-12-8-6-9-13-25)33(44)30(42)18-16-27(17-19-31(37)43)38-36(47)49-22-26-14-10-7-11-15-26/h6-16,18,23-24,27-29,32,41H,17,19-22H2,1-5H3,(H2,37,43)(H,38,47)(H,39,45)(H,40,46)/b18-16+/t27-,28+,29+,32+/m1/s1
InChIKey
SSKLRYOLIOENFV-SECNCPMBSA-N
Compound name
benzyl 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

679.3581 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 680.36538 233.1
[M+Na]+ 702.34732 253.7
[M-H]- 678.35082 249.9
[M+NH4]+ 697.39192 249.6
[M+K]+ 718.32126 245.0
[M+H-H2O]+ 662.35536 238.4
[M+HCOO]- 724.35630 220.6
[M+CH3COO]- 738.37195 289.7
[M+Na-2H]- 700.33277 228.1
[M]+ 679.35755 223.7
[M]- 679.35865 223.7
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.