CID 5481575

Vfgrcqla

Structural Information

Molecular Formula
C39H64N12O10S
SMILES
C[C@@H](C(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C39H64N12O10S/c1-20(2)16-26(35(57)46-22(5)38(60)61)49-34(56)25(13-14-29(40)52)48-36(58)28(19-62)51-33(55)24(12-9-15-44-39(42)43)47-30(53)18-45-32(54)27(17-23-10-7-6-8-11-23)50-37(59)31(41)21(3)4/h6-8,10-11,20-22,24-28,31,62H,9,12-19,41H2,1-5H3,(H2,40,52)(H,45,54)(H,46,57)(H,47,53)(H,48,58)(H,49,56)(H,50,59)(H,51,55)(H,60,61)(H4,42,43,44)/t22-,24-,25-,26-,27-,28-,31-/m0/s1
InChIKey
ZXGYWTVOCONPDK-MVIFFEANSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

892.4589 Da
Monoisotopic Mass

-3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 893.46618 300.7
[M+Na]+ 915.44812 295.3
[M-H]- 891.45162 307.4
[M+NH4]+ 910.49272 302.9
[M+K]+ 931.42206 295.0
[M+H-H2O]+ 875.45616 278.1
[M+HCOO]- 937.45710 302.2
[M+CH3COO]- 951.47275 303.7
[M+Na-2H]- 913.43357 346.6
[M]+ 892.45835 345.0
[M]- 892.45945 345.0
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.