CID 455741

Dec-rarr-psi[ch2nh]-flgf-nh2

Structural Information

Molecular Formula
C57H96N18O8
SMILES
CCCCCCCCCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N
InChI
InChI=1S/C57H96N18O8/c1-5-6-7-8-9-10-17-28-47(76)72-42(26-19-30-66-56(61)62)52(81)70-38(4)50(79)74-43(27-20-31-67-57(63)64)53(82)71-41(25-18-29-65-55(59)60)35-68-45(34-40-23-15-12-16-24-40)54(83)75-46(32-37(2)3)51(80)69-36-48(77)73-44(49(58)78)33-39-21-13-11-14-22-39/h11-16,21-24,37-38,41-46,68H,5-10,17-20,25-36H2,1-4H3,(H2,58,78)(H,69,80)(H,70,81)(H,71,82)(H,72,76)(H,73,77)(H,74,79)(H,75,83)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t38-,41-,42-,43-,44-,45-,46-/m0/s1
InChIKey
QMGCEJBTAPMAHZ-YNUMRWDRSA-N
Compound name
N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)pentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]decanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1160.7659 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1161.7732 323.3
[M+Na]+ 1183.7551 314.1
[M-H]- 1159.7586 327.9
[M+NH4]+ 1178.7997 322.9
[M+K]+ 1199.7291 318.4
[M+H-H2O]+ 1143.7632 297.7
[M+HCOO]- 1205.7641 321.2
[M+CH3COO]- 1219.7798 321.8
[M+Na-2H]- 1181.7406 374.4
[M]+ 1160.7654 354.3
[M]- 1160.7664 354.3
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.