CID 453506

(ac)-pqitlwqr-(nh2)

Structural Information

Molecular Formula
C50H79N15O12
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)C
InChI
InChI=1S/C50H79N15O12/c1-7-26(4)40(63-44(72)34(17-19-39(52)69)60-47(75)37-15-11-21-65(37)28(6)67)48(76)64-41(27(5)66)49(77)62-35(22-25(2)3)45(73)61-36(23-29-24-57-31-13-9-8-12-30(29)31)46(74)59-33(16-18-38(51)68)43(71)58-32(42(53)70)14-10-20-56-50(54)55/h8-9,12-13,24-27,32-37,40-41,57,66H,7,10-11,14-23H2,1-6H3,(H2,51,68)(H2,52,69)(H2,53,70)(H,58,71)(H,59,74)(H,60,75)(H,61,73)(H,62,77)(H,63,72)(H,64,76)(H4,54,55,56)/t26-,27+,32-,33-,34-,35-,36-,37-,40-,41-/m0/s1
InChIKey
SGTVGLIBPFBGMZ-VENZVWRNSA-N
Compound name
(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-N-[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1081.6033 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.6106 331.1
[M+Na]+ 1104.5925 321.3
[M-H]- 1080.5960 337.1
[M+NH4]+ 1099.6371 330.8
[M+K]+ 1120.5665 327.0
[M+H-H2O]+ 1064.6006 303.8
[M+HCOO]- 1126.6015 328.9
[M+CH3COO]- 1140.6172 329.5
[M+Na-2H]- 1102.5780 369.1
[M]+ 1081.6028 363.8
[M]- 1081.6038 363.8
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.