CID 473822

Tlnfpispkk

Structural Information

Molecular Formula
C54H89N13O14
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)N
InChI
InChI=1S/C54H89N13O14/c1-6-31(4)44(51(77)64-39(29-68)53(79)67-25-14-20-40(67)48(74)59-34(18-10-12-22-55)45(71)60-35(54(80)81)19-11-13-23-56)65-49(75)41-21-15-24-66(41)52(78)38(27-33-16-8-7-9-17-33)63-47(73)37(28-42(57)70)61-46(72)36(26-30(2)3)62-50(76)43(58)32(5)69/h7-9,16-17,30-32,34-41,43-44,68-69H,6,10-15,18-29,55-56,58H2,1-5H3,(H2,57,70)(H,59,74)(H,60,71)(H,61,72)(H,62,76)(H,63,73)(H,64,77)(H,65,75)(H,80,81)/t31-,32+,34-,35-,36-,37-,38-,39-,40-,41-,43-,44-/m0/s1
InChIKey
PRJUXYOKGCKQAX-IJUBSCJZSA-N
Compound name
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1143.6652 Da
Monoisotopic Mass

-4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1144.6725 337.9
[M+Na]+ 1166.6544 327.4
[M-H]- 1142.6579 344.3
[M+NH4]+ 1161.6990 337.1
[M+K]+ 1182.6284 332.3
[M+H-H2O]+ 1126.6625 309.4
[M+HCOO]- 1188.6634 335.3
[M+CH3COO]- 1202.6791 335.8
[M+Na-2H]- 1164.6399 374.9
[M]+ 1143.6647 365.6
[M]- 1143.6657 365.6
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.