CID 492454

Suc-trp-glu-phe(2-me)-val(3-me)-leu-hept-nh2

Structural Information

Molecular Formula
C49H68N8O12
SMILES
CCCC[C@@H](C(=O)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@](C)(CC1=CC=CC=C1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)CCC(=O)O
InChI
InChI=1S/C49H68N8O12/c1-8-9-18-33(40(63)42(50)64)53-43(65)35(24-28(2)3)55-46(68)41(48(4,5)6)56-47(69)49(7,26-29-15-11-10-12-16-29)57-45(67)34(20-22-38(59)60)54-44(66)36(52-37(58)21-23-39(61)62)25-30-27-51-32-19-14-13-17-31(30)32/h10-17,19,27-28,33-36,41,51H,8-9,18,20-26H2,1-7H3,(H2,50,64)(H,52,58)(H,53,65)(H,54,66)(H,55,68)(H,56,69)(H,57,67)(H,59,60)(H,61,62)/t33-,34-,35-,36-,41+,49-/m0/s1
InChIKey
CXCQJTMFIKMVPC-DVHXATHFSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(3S)-1-amino-1,2-dioxoheptan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2-(3-carboxypropanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

960.49567 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.50295 288.9
[M+Na]+ 983.48489 287.7
[M-H]- 959.48839 296.4
[M+NH4]+ 978.52949 292.1
[M+K]+ 999.45883 282.9
[M+H-H2O]+ 943.49293 263.9
[M+HCOO]- 1005.4939 292.0
[M+CH3COO]- 1019.5095 294.1
[M+Na-2H]- 981.47034 324.0
[M]+ 960.49512 330.3
[M]- 960.49622 330.3
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.