CID 49768151

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

Structural Information

Molecular Formula
C42H68N12O12
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)C
InChI
InChI=1S/C42H68N12O12/c1-8-9-11-28(35(43)58)49-36(59)24(6)47-37(60)30(17-18-33(56)57)50-40(63)32(21-26-13-15-27(16-14-26)54(65)66)51-39(62)31(20-22(2)3)52-41(64)34(23(4)5)53-38(61)29(48-25(7)55)12-10-19-46-42(44)45/h13-16,22-24,28-32,34H,8-12,17-21H2,1-7H3,(H2,43,58)(H,47,60)(H,48,55)(H,49,59)(H,50,63)(H,51,62)(H,52,64)(H,53,61)(H,56,57)(H4,44,45,46)/t24-,28-,29-,30-,31-,32-,34-/m0/s1
InChIKey
QAPBCEWQLGDSHD-BKKYOMMVSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

932.508 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.51528 294.7
[M+Na]+ 955.49722 287.1
[M-H]- 931.50072 302.9
[M+NH4]+ 950.54182 297.0
[M+K]+ 971.47116 287.3
[M+H-H2O]+ 915.50526 272.7
[M+HCOO]- 977.50620 296.4
[M+CH3COO]- 991.52185 298.1
[M+Na-2H]- 953.48267 348.1
[M]+ 932.50745 341.3
[M]- 932.50855 341.3
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.