CID 3010021

(2s)-1-[2-[[(2s)-2-[[(2s)-2-[[(2s)-2-[[(2s)-2-amino-3-(1h-imidazol-5-yl)propanoyl]amino]-3-phenyl-propanoyl]amino]-5-guanidino-pentanoyl]amino]-3-(1h-indol-3-yl)propanoyl]amino]acetyl]-n-[(1s)-1-carbamoyl-2-methyl-propyl]pyrrolidine-2-carboxamide

Structural Information

Molecular Formula
C44H60N14O7
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C44H60N14O7/c1-25(2)37(38(46)60)57-43(65)35-15-9-17-58(35)36(59)23-52-40(62)34(19-27-21-51-31-13-7-6-12-29(27)31)56-41(63)32(14-8-16-50-44(47)48)54-42(64)33(18-26-10-4-3-5-11-26)55-39(61)30(45)20-28-22-49-24-53-28/h3-7,10-13,21-22,24-25,30,32-35,37,51H,8-9,14-20,23,45H2,1-2H3,(H2,46,60)(H,49,53)(H,52,62)(H,54,64)(H,55,61)(H,56,63)(H,57,65)(H4,47,48,50)/t30-,32-,33-,34-,35-,37-/m0/s1
InChIKey
XHEWTIPUQIKVTN-JRCROSFVSA-N
Compound name
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

896.4769 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.48418 288.3
[M+Na]+ 919.46612 287.6
[M-H]- 895.46962 290.0
[M+NH4]+ 914.51072 290.6
[M+K]+ 935.44006 292.9
[M+H-H2O]+ 879.47416 262.1
[M+HCOO]- 941.47510 290.0
[M+CH3COO]- 955.49075 291.8
[M+Na-2H]- 917.45157 312.9
[M]+ 896.47635 332.5
[M]- 896.47745 332.5
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.