CID 5311319

Chembl508567

Structural Information

Molecular Formula
C41H67N11O7
SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=CC2=C1NC=C2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC
InChI
InChI=1S/C41H67N11O7/c1-24(2)22-30(39(58)59)50-37(56)33(41(3,4)5)51-35(54)29(23-26-13-9-12-25-17-20-46-32(25)26)49-36(55)31-16-11-21-52(31)38(57)28(14-7-8-18-42)48-34(53)27(45-6)15-10-19-47-40(43)44/h9,12-13,17,20,24,27-31,33,45-46H,7-8,10-11,14-16,18-19,21-23,42H2,1-6H3,(H,48,53)(H,49,55)(H,50,56)(H,51,54)(H,58,59)(H4,43,44,47)/t27-,28-,29-,30-,31-,33+/m0/s1
InChIKey
ATSPSFUHQKFBTB-DOUURKCASA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-5-(diaminomethylideneamino)-2-(methylamino)pentanoyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-7-yl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

38
References

0
Patents

825.5225 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 826.52978 281.2
[M+Na]+ 848.51172 280.3
[M-H]- 824.51522 283.8
[M+NH4]+ 843.55632 283.6
[M+K]+ 864.48566 282.9
[M+H-H2O]+ 808.51976 257.6
[M+HCOO]- 870.52070 283.5
[M+CH3COO]- 884.53635 285.7
[M+Na-2H]- 846.49717 311.7
[M]+ 825.52195 321.3
[M]- 825.52305 321.3
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

patents stripe