CID 457124

133233-38-2

Structural Information

Molecular Formula
C43H65N13O11
SMILES
CCCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C2=CC=CC=C2N
InChI
InChI=1S/C43H65N13O11/c1-5-7-13-30(52-41(64)34(23(3)6-2)54-42(65)35(24(4)57)55-37(60)27-11-8-9-12-28(27)44)38(61)53-32(22-25-15-17-26(18-16-25)56(66)67)40(63)51-31(19-20-33(45)58)39(62)50-29(36(46)59)14-10-21-49-43(47)48/h8-9,11-12,15-18,23-24,29-32,34-35,57H,5-7,10,13-14,19-22,44H2,1-4H3,(H2,45,58)(H2,46,59)(H,50,62)(H,51,63)(H,52,64)(H,53,61)(H,54,65)(H,55,60)(H4,47,48,49)/t23-,24+,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey
QIBOWTWGRFTPPW-RSLNUCABSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

939.4927 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 940.49998 293.5
[M+Na]+ 962.48192 287.5
[M-H]- 938.48542 301.1
[M+NH4]+ 957.52652 296.2
[M+K]+ 978.45586 289.3
[M+H-H2O]+ 922.48996 270.9
[M+HCOO]- 984.49090 295.6
[M+CH3COO]- 998.50655 297.3
[M+Na-2H]- 960.46737 348.0
[M]+ 939.49215 341.7
[M]- 939.49325 341.7
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.