CID 15954691

K-f-a-k-k-f-a-k-k-f-a-k

Structural Information

Molecular Formula
C72H116N18O13
SMILES
C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C72H116N18O13/c1-46(80-69(99)58(43-49-25-7-4-8-26-49)88-64(94)52(79)31-13-19-37-73)61(91)83-53(32-14-20-38-74)65(95)85-55(34-16-22-40-76)67(97)89-59(44-50-27-9-5-10-28-50)70(100)81-47(2)62(92)84-54(33-15-21-39-75)66(96)86-56(35-17-23-41-77)68(98)90-60(45-51-29-11-6-12-30-51)71(101)82-48(3)63(93)87-57(72(102)103)36-18-24-42-78/h4-12,25-30,46-48,52-60H,13-24,31-45,73-79H2,1-3H3,(H,80,99)(H,81,100)(H,82,101)(H,83,91)(H,84,92)(H,85,95)(H,86,96)(H,87,93)(H,88,94)(H,89,97)(H,90,98)(H,102,103)/t46-,47-,48-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
InChIKey
VEKFMEQJKBXZTK-LRPHSNPLSA-N
Compound name
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1440.897 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1441.9043 353.3
[M+Na]+ 1463.8862 340.5
[M-H]- 1439.8897 360.0
[M+NH4]+ 1458.9308 350.8
[M+K]+ 1479.8602 344.3
[M+H-H2O]+ 1423.8943 323.8
[M+HCOO]- 1485.8952 348.2
[M+CH3COO]- 1499.9109 347.8
[M+Na-2H]- 1461.8717 403.1
[M]+ 1440.8965 367.4
[M]- 1440.8975 367.4
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.