CID 461800

4-{2-[2-acetylamino-3-(4-nitro-phenyl)-propanoylamino]-4-propionyloxy-butanoylamino}-5-(n'-tert-butoxycarbonyl-hydrazino)-5-oxo-pentanoic acid ethyl ester

Structural Information

Molecular Formula
C30H44N6O12
SMILES
CCC(=O)OCCC(C(=O)NC(CCC(=O)OCC)C(=O)NNC(=O)OC(C)(C)C)NC(=O)C(CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C30H44N6O12/c1-7-24(38)47-16-15-22(33-27(41)23(31-18(3)37)17-19-9-11-20(12-10-19)36(44)45)26(40)32-21(13-14-25(39)46-8-2)28(42)34-35-29(43)48-30(4,5)6/h9-12,21-23H,7-8,13-17H2,1-6H3,(H,31,37)(H,32,40)(H,33,41)(H,34,42)(H,35,43)
InChIKey
WQQDCZYDGKIWPN-UHFFFAOYSA-N
Compound name
ethyl 4-[[2-[[2-acetamido-3-(4-nitrophenyl)propanoyl]amino]-4-propanoyloxybutanoyl]amino]-5-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

680.3017 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.30898 244.5
[M+Na]+ 703.29092 259.2
[M-H]- 679.29442 267.0
[M+NH4]+ 698.33552 263.8
[M+K]+ 719.26486 254.8
[M+H-H2O]+ 663.29896 238.1
[M+HCOO]- 725.29990 232.5
[M+CH3COO]- 739.31555 275.4
[M+Na-2H]- 701.27637 279.7
[M]+ 680.30115 234.1
[M]- 680.30225 234.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.