CID 194986

A 68552

Structural Information

Molecular Formula
C48H62N8O13S
SMILES
CCCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)NC(=O)[C@H](CC3=CC=CC=C3)NC)NC(=O)CCC4=CC=C(C=C4)OS(=O)(=O)O
InChI
InChI=1S/C48H62N8O13S/c1-4-6-16-36(52-41(57)24-21-30-19-22-33(23-20-30)69-70(66,67)68)44(61)51-29-42(58)53-39(26-32-28-50-35-18-12-11-15-34(32)35)47(64)54-37(17-7-5-2)45(62)55-40(27-43(59)60)48(65)56-46(63)38(49-3)25-31-13-9-8-10-14-31/h8-15,18-20,22-23,28,36-40,49-50H,4-7,16-17,21,24-27,29H2,1-3H3,(H,51,61)(H,52,57)(H,53,58)(H,54,64)(H,55,62)(H,59,60)(H,56,63,65)(H,66,67,68)/t36-,37-,38-,39-,40-/m0/s1
InChIKey
HTISDDBHNNOAGK-HECCNADXSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-2-[3-(4-sulfooxyphenyl)propanoylamino]hexanoyl]amino]acetyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-2-(methylamino)-3-phenylpropanoyl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

990.4157 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 991.42298 300.2
[M+Na]+ 1013.4049 302.0
[M-H]- 989.40842 306.9
[M+NH4]+ 1008.4495 304.2
[M+K]+ 1029.3789 296.8
[M+H-H2O]+ 973.41296 276.3
[M+HCOO]- 1035.4139 303.8
[M+CH3COO]- 1049.4296 305.7
[M+Na-2H]- 1011.3904 332.2
[M]+ 990.41515 344.6
[M]- 990.41625 344.6
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

patents stripe