CID 49768152

Benzoyl-arg-val-leu-nphe-glu-ala-nle-nh2

Structural Information

Molecular Formula
C47H70N12O12
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C47H70N12O12/c1-7-8-15-32(39(48)62)53-40(63)28(6)52-42(65)34(21-22-37(60)61)55-45(68)36(25-29-17-19-31(20-18-29)59(70)71)56-44(67)35(24-26(2)3)57-46(69)38(27(4)5)58-43(66)33(16-12-23-51-47(49)50)54-41(64)30-13-10-9-11-14-30/h9-11,13-14,17-20,26-28,32-36,38H,7-8,12,15-16,21-25H2,1-6H3,(H2,48,62)(H,52,65)(H,53,63)(H,54,64)(H,55,68)(H,56,67)(H,57,69)(H,58,66)(H,60,61)(H4,49,50,51)/t28-,32-,33-,34-,35-,36-,38-/m0/s1
InChIKey
DSOJNXVXSHZRID-LWFLANIVSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

994.5236 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 995.53088 303.8
[M+Na]+ 1017.5128 297.4
[M-H]- 993.51632 312.9
[M+NH4]+ 1012.5574 306.7
[M+K]+ 1033.4868 296.8
[M+H-H2O]+ 977.52086 280.4
[M+HCOO]- 1039.5218 305.9
[M+CH3COO]- 1053.5375 307.3
[M+Na-2H]- 1015.4983 357.8
[M]+ 994.52305 353.6
[M]- 994.52415 353.6
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.