CID 468825

Chembl404829

Structural Information

Molecular Formula
C57H98N14O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H]([C@@H](C)CC)C(=O)O)N
InChI
InChI=1S/C57H98N14O13/c1-11-33(8)45(59)54(81)65-38(23-19-25-62-57(60)61)49(76)64-37(22-17-18-24-58)50(77)71-46(34(9)12-2)55(82)69-40(27-32(6)7)52(79)67-41(28-36-20-15-14-16-21-36)53(80)66-39(26-31(4)5)51(78)68-42(29-44(73)74)48(75)63-30-43(72)70-47(56(83)84)35(10)13-3/h14-16,20-21,31-35,37-42,45-47H,11-13,17-19,22-30,58-59H2,1-10H3,(H,63,75)(H,64,76)(H,65,81)(H,66,80)(H,67,79)(H,68,78)(H,69,82)(H,70,72)(H,71,77)(H,73,74)(H,83,84)(H4,60,61,62)/t33-,34-,35-,37-,38-,39-,40-,41-,42-,45-,46-,47-/m0/s1
InChIKey
DNGHLMOUASDWRU-CCKIYBGTSA-N
Compound name
(2S,3S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

1186.7438 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1187.7511 350.5
[M+Na]+ 1209.7330 337.9
[M-H]- 1185.7365 359.0
[M+NH4]+ 1204.7776 349.3
[M+K]+ 1225.7070 338.2
[M+H-H2O]+ 1169.7411 323.1
[M+HCOO]- 1231.7420 347.2
[M+CH3COO]- 1245.7577 347.3
[M+Na-2H]- 1207.7185 398.2
[M]+ 1186.7433 377.4
[M]- 1186.7443 377.4
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

patents stripe