CID 6479866

Boc-v-l-f-vm(o2)-ome

Structural Information

Molecular Formula
C33H52N4O9S
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)C(=O)/C=C/[C@H](CCS(=O)(=O)C)NC(=O)OC(C)(C)C)NC(=O)[C@H](C(C)C)NOC
InChI
InChI=1S/C33H52N4O9S/c1-21(2)19-26(36-31(41)28(22(3)4)37-45-8)30(40)35-25(20-23-13-11-10-12-14-23)29(39)27(38)16-15-24(17-18-47(9,43)44)34-32(42)46-33(5,6)7/h10-16,21-22,24-26,28,37H,17-20H2,1-9H3,(H,34,42)(H,35,40)(H,36,41)/b16-15+/t24-,25+,26+,28+/m1/s1
InChIKey
OWYUAEOLNKSNKG-PKKOSGTGSA-N
Compound name
tert-butyl N-[(E,3S,8S)-8-[[(2S)-2-[[(2S)-2-(methoxyamino)-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-1-methylsulfonyl-6,7-dioxo-9-phenylnon-4-en-3-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

680.3455 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.35278 238.9
[M+Na]+ 703.33472 253.5
[M-H]- 679.33822 255.2
[M+NH4]+ 698.37932 258.3
[M+K]+ 719.30866 251.8
[M+H-H2O]+ 663.34276 239.8
[M+HCOO]- 725.34370 227.5
[M+CH3COO]- 739.35935 283.0
[M+Na-2H]- 701.32017 231.9
[M]+ 680.34495 237.3
[M]- 680.34605 237.3
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.