CID 6479865

E-v-l-f-vq-ome

Structural Information

Molecular Formula
C33H50N6O9
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)[C@@H](CCC(=O)O)N)NC(=O)[C@H](C(C)C)NOC
InChI
InChI=1S/C33H50N6O9/c1-19(2)17-25(38-33(47)29(20(3)4)39-48-5)32(46)37-24(18-21-9-7-6-8-10-21)30(44)26(40)14-11-22(12-15-27(35)41)36-31(45)23(34)13-16-28(42)43/h6-11,14,19-20,22-25,29,39H,12-13,15-18,34H2,1-5H3,(H2,35,41)(H,36,45)(H,37,46)(H,38,47)(H,42,43)/b14-11+/t22-,23-,24+,25+,29+/m1/s1
InChIKey
BVIXJWWUTQMEGQ-ICEOAMEWSA-N
Compound name
(4R)-4-amino-5-[[(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]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

674.36395 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.37123 254.4
[M+Na]+ 697.35317 253.2
[M-H]- 673.35667 243.9
[M+NH4]+ 692.39777 239.0
[M+K]+ 713.32711 247.7
[M+H-H2O]+ 657.36121 233.5
[M+HCOO]- 719.36215 198.6
[M+CH3COO]- 733.37780 291.9
[M+Na-2H]- 695.33862 291.2
[M]+ 674.36340 293.7
[M]- 674.36450 293.7
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.