CID 454991

Anypvv-nh2

Structural Information

Molecular Formula
C29H46N8O7
SMILES
CC(C)C(C(=O)NC(C(C)C)C(=O)N1CCCC1NC(=O)C(CC2=CC=C(C=C2)O)NC(=O)C(CC(=O)N)NC(=O)CN)N
InChI
InChI=1S/C29H46N8O7/c1-15(2)24(32)28(43)36-25(16(3)4)29(44)37-11-5-6-22(37)35-27(42)19(12-17-7-9-18(38)10-8-17)34-26(41)20(13-21(31)39)33-23(40)14-30/h7-10,15-16,19-20,22,24-25,38H,5-6,11-14,30,32H2,1-4H3,(H2,31,39)(H,33,40)(H,34,41)(H,35,42)(H,36,43)
InChIKey
NOMTZKDMKWBMIH-UHFFFAOYSA-N
Compound name
2-[(2-aminoacetyl)amino]-N-[1-[[1-[2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoyl]pyrrolidin-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

618.34894 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.35622 248.2
[M+Na]+ 641.33816 247.7
[M-H]- 617.34166 250.4
[M+NH4]+ 636.38276 250.8
[M+K]+ 657.31210 247.8
[M+H-H2O]+ 601.34620 226.9
[M+HCOO]- 663.34714 251.7
[M+CH3COO]- 677.36279 284.1
[M+Na-2H]- 639.32361 280.5
[M]+ 618.34839 285.9
[M]- 618.34949 285.9
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.