CID 9811996

Rpkpqqff

Structural Information

Molecular Formula
C50H74N14O11
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)O
InChI
InChI=1S/C50H74N14O11/c51-24-8-7-17-35(60-46(71)38-18-10-26-63(38)47(72)32(52)16-9-25-57-50(55)56)48(73)64-27-11-19-39(64)45(70)59-34(21-23-41(54)66)42(67)58-33(20-22-40(53)65)43(68)61-36(28-30-12-3-1-4-13-30)44(69)62-37(49(74)75)29-31-14-5-2-6-15-31/h1-6,12-15,32-39H,7-11,16-29,51-52H2,(H2,53,65)(H2,54,66)(H,58,67)(H,59,70)(H,60,71)(H,61,68)(H,62,69)(H,74,75)(H4,55,56,57)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
ADYNSUPPHKMQGI-FDISYFBBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1046.5662 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1047.5735 314.6
[M+Na]+ 1069.5554 307.9
[M-H]- 1045.5589 318.9
[M+NH4]+ 1064.6000 315.1
[M+K]+ 1085.5294 314.3
[M+H-H2O]+ 1029.5635 286.9
[M+HCOO]- 1091.5644 313.8
[M+CH3COO]- 1105.5801 314.9
[M+Na-2H]- 1067.5409 351.5
[M]+ 1046.5657 349.1
[M]- 1046.5667 349.1
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.