CID 473872

Dansyl-phe-his-lva-ile-amp

Structural Information

Molecular Formula
C51H69N9O7S
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@@H](C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CC3=CC=CC=C3)NS(=O)(=O)C4=CC=CC5=C4C=CC=C5N(C)C)O)C(C)C
InChI
InChI=1S/C51H69N9O7S/c1-9-34(6)47(51(65)54-30-36-19-13-14-24-53-36)58-48(62)40(33(4)5)28-45(61)41(25-32(2)3)56-49(63)42(27-37-29-52-31-55-37)57-50(64)43(26-35-17-11-10-12-18-35)59-68(66,67)46-23-16-20-38-39(46)21-15-22-44(38)60(7)8/h10-24,29,31-34,40-43,45,47,59,61H,9,25-28,30H2,1-8H3,(H,52,55)(H,54,65)(H,56,63)(H,57,64)(H,58,62)/t34-,40-,41-,42-,43-,45-,47-/m0/s1
InChIKey
KYCUIZHPGSKLBL-XLUITHGXSA-N
Compound name
(2S,4S,5S)-5-[[(2S)-2-[[(2S)-2-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-hydroxy-7-methyl-N-[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]-2-propan-2-yloctanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

951.5041 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 952.51138 293.1
[M+Na]+ 974.49332 299.6
[M-H]- 950.49682 299.2
[M+NH4]+ 969.53792 298.7
[M+K]+ 990.46726 288.4
[M+H-H2O]+ 934.50136 268.4
[M+HCOO]- 996.50230 298.5
[M+CH3COO]- 1010.5180 300.5
[M+Na-2H]- 972.47877 321.6
[M]+ 951.50355 351.1
[M]- 951.50465 351.1
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.