CID 460901

Schembl30259452

Structural Information

Molecular Formula
C53H82N20O12
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C53H82N20O12/c1-26(2)41(73-48(82)37(22-29-15-17-31(74)18-16-29)70-42(76)27(3)66-44(78)33(54)11-7-19-62-51(56)57)49(83)67-28(4)43(77)71-38(23-30-25-65-34-12-6-5-10-32(30)34)46(80)68-35(13-8-20-63-52(58)59)45(79)72-39(24-40(55)75)47(81)69-36(50(84)85)14-9-21-64-53(60)61/h5-6,10,12,15-18,25-28,33,35-39,41,65,74H,7-9,11,13-14,19-24,54H2,1-4H3,(H2,55,75)(H,66,78)(H,67,83)(H,68,80)(H,69,81)(H,70,76)(H,71,77)(H,72,79)(H,73,82)(H,84,85)(H4,56,57,62)(H4,58,59,63)(H4,60,61,64)/t27-,28-,33-,35-,36-,37-,38-,39-,41-/m0/s1
InChIKey
LLGYBZHMOFOOST-HMXGNOBHSA-N
Compound name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

1190.6421 Da
Monoisotopic Mass

-7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1191.6494 326.3
[M+Na]+ 1213.6313 313.5
[M-H]- 1189.6348 331.6
[M+NH4]+ 1208.6759 324.0
[M+K]+ 1229.6053 321.5
[M+H-H2O]+ 1173.6394 299.1
[M+HCOO]- 1235.6403 321.8
[M+CH3COO]- 1249.6560 322.0
[M+Na-2H]- 1211.6168 371.9
[M]+ 1190.6416 344.0
[M]- 1190.6426 344.0
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.