CID 115322

Sp(1-7)

Structural Information

Molecular Formula
C41H66N14O9
SMILES
C1C[C@H](N(C1)C(=O)[C@H](CCCN=C(N)N)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N
InChI
InChI=1S/C41H66N14O9/c42-19-5-4-12-28(52-38(62)30-13-7-21-54(30)39(63)25(43)11-6-20-49-41(47)48)40(64)55-22-8-14-31(55)37(61)51-27(16-18-33(45)57)35(59)50-26(15-17-32(44)56)36(60)53-29(34(46)58)23-24-9-2-1-3-10-24/h1-3,9-10,25-31H,4-8,11-23,42-43H2,(H2,44,56)(H2,45,57)(H2,46,58)(H,50,59)(H,51,61)(H,52,62)(H,53,60)(H4,47,48,49)/t25-,26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
ZYHOMIXJFJTRKC-XIJWKTHWSA-N
Compound name
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

87
References

0
Patents

898.51373 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.52101 292.3
[M+Na]+ 921.50295 286.1
[M-H]- 897.50645 294.3
[M+NH4]+ 916.54755 292.8
[M+K]+ 937.47689 293.9
[M+H-H2O]+ 881.51099 267.1
[M+HCOO]- 943.51193 292.1
[M+CH3COO]- 957.52758 293.8
[M+Na-2H]- 919.48840 327.9
[M]+ 898.51318 326.3
[M]- 898.51428 326.3
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

No patent data available for this compound.