CID 5480724

Hl-9

Structural Information

Molecular Formula
C55H83N21O11
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)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/C55H83N21O11/c1-27(2)43(76-50(84)40(23-31-26-68-36-16-8-6-13-33(31)36)74-44(78)28(3)69-46(80)34(56)14-9-19-64-53(58)59)51(85)70-29(4)45(79)73-39(22-30-25-67-35-15-7-5-12-32(30)35)48(82)71-37(17-10-20-65-54(60)61)47(81)75-41(24-42(57)77)49(83)72-38(52(86)87)18-11-21-66-55(62)63/h5-8,12-13,15-16,25-29,34,37-41,43,67-68H,9-11,14,17-24,56H2,1-4H3,(H2,57,77)(H,69,80)(H,70,85)(H,71,82)(H,72,83)(H,73,79)(H,74,78)(H,75,81)(H,76,84)(H,86,87)(H4,58,59,64)(H4,60,61,65)(H4,62,63,66)/t28-,29-,34-,37-,38-,39-,40-,41-,43-/m0/s1
InChIKey
WZPAHRVGUXGSFK-YJZJKGEDSA-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-(1H-indol-3-yl)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

31
Patents

1213.6581 Da
Monoisotopic Mass

-5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.6654 332.9
[M+Na]+ 1236.6473 321.3
[M-H]- 1212.6508 337.5
[M+NH4]+ 1231.6919 331.0
[M+K]+ 1252.6213 330.6
[M+H-H2O]+ 1196.6554 305.6
[M+HCOO]- 1258.6563 328.5
[M+CH3COO]- 1272.6720 328.5
[M+Na-2H]- 1234.6328 374.2
[M]+ 1213.6576 354.8
[M]- 1213.6586 354.8
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.