CID 6481232

Shkrkalw

Structural Information

Molecular Formula
C47H76N16O10
SMILES
C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)N
InChI
InChI=1S/C47H76N16O10/c1-26(2)19-36(44(70)63-38(46(72)73)20-28-22-55-32-12-5-4-11-30(28)32)61-39(65)27(3)57-41(67)33(13-6-8-16-48)58-43(69)35(15-10-18-54-47(51)52)59-42(68)34(14-7-9-17-49)60-45(71)37(21-29-23-53-25-56-29)62-40(66)31(50)24-64/h4-5,11-12,22-23,25-27,31,33-38,55,64H,6-10,13-21,24,48-50H2,1-3H3,(H,53,56)(H,57,67)(H,58,69)(H,59,68)(H,60,71)(H,61,65)(H,62,66)(H,63,70)(H,72,73)(H4,51,52,54)/t27-,31-,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
HMCDKQHQPGBDQL-YQTFBIKYSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1024.593 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1025.6003 315.9
[M+Na]+ 1047.5822 308.3
[M-H]- 1023.5857 318.0
[M+NH4]+ 1042.6268 315.5
[M+K]+ 1063.5562 314.7
[M+H-H2O]+ 1007.5903 289.2
[M+HCOO]- 1069.5912 314.0
[M+CH3COO]- 1083.6069 315.0
[M+Na-2H]- 1045.5677 349.9
[M]+ 1024.5925 349.0
[M]- 1024.5935 349.0
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.